(2R)-1-(6-imidazol-1-yl-1H-indol-3-yl)-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone;(2S)-1-(6-imidazol-1-yl-1H-indol-3-yl)-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone;(2R)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-phenylethanone;bis((2S)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-phenylethanone);(2R)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylethanone;(2S)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylethanone

C204H220N30O7 — CID 157299888

IUPAC(2R)-1-(6-imidazol-1-yl-1H-indol-3-yl)-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone;(2S)-1-(6-imidazol-1-yl-1H-indol-3-yl)-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone;(2R)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-phenylethanone;bis((2S)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-phenylethanone);(2R)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylethanone;(2S)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylethanone
SMILESCc1ccc(CCN[C@@H](C(=O)c2c[nH]c3cc(-n4ccnc4)ccc23)c2ccccc2)cc1.Cc1ccc(CCN[C@@H](C(=O)c2c[nH]c3cc(N4CCN(C)CC4)ccc23)c2ccccc2)cc1.Cc1ccc(CCN[C@@H](C(=O)c2c[nH]c3nc(N4CCN(C)CC4)ccc23)c2ccccc2)cc1.Cc1ccc(CCN[C@H](C(=O)c2c[nH]c3cc(-n4ccnc4)ccc23)c2ccccc2)cc1.Cc1ccc(CCN[C@H](C(=O)c2c[nH]c3cc(N4CCN(C)CC4)ccc23)c2ccccc2)cc1.Cc1ccc(CCN[C@H](C(=O)c2c[nH]c3cc(N4CCN(C)CC4)ccc23)c2ccccc2)cc1.Cc1ccc(CCN[C@H](C(=O)c2c[nH]c3nc(N4CCN(C)CC4)ccc23)c2ccccc2)cc1
InChIInChI=1S/3C30H34N4O.2C29H33N5O.2C28H26N4O/c3*1-22-8-10-23(11-9-22)14-15-31-29(24-6-4-3-5-7-24)30(35)27-21-32-28-20-25(12-13-26(27)28)34-18-16-33(2)17-19-34;2*1-21-8-10-22(11-9-21)14-15-30-27(23-6-4-3-5-7-23)28(35)25-20-31-29-24(25)12-13-26(32-29)34-18-16-33(2)17-19-34;2*1-20-7-9-21(10-8-20)13-14-30-27(22-5-3-2-4-6-22)28(33)25-18-31-26-17-23(11-12-24(25)26)32-16-15-29-19-32/h3*3-13,20-21,29,31-32H,14-19H2,1-2H3;2*3-13,20,27,30H,14-19H2,1-2H3,(H,31,32);2*2-12,15-19,27,30-31H,13-14H2,1H3/t3*29-;4*27-/m1001010/s1
InChIKeyBBTVADZJLLYGJB-LELNVNCOSA-N
MW3204.21 g/mol
LogP34.55
Rot. Bonds56

About (2R)-1-(6-imidazol-1-yl-1H-indol-3-yl)-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone;(2S)-1-(6-imidazol-1-yl-1H-indol-3-yl)-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone;(2R)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-phenylethanone;bis((2S)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-phenylethanone);(2R)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylethanone;(2S)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylethanone

(2R)-1-(6-imidazol-1-yl-1H-indol-3-yl)-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone;(2S)-1-(6-imidazol-1-yl-1H-indol-3-yl)-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone;(2R)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-phenylethanone;bis((2S)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-phenylethanone);(2R)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylethanone;(2S)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylethanone (PubChem CID 157299888) has the molecular formula C204H220N30O7 and a molecular weight of 3204.21 g/mol. Its IUPAC name is (2R)-1-(6-imidazol-1-yl-1H-indol-3-yl)-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone;(2S)-1-(6-imidazol-1-yl-1H-indol-3-yl)-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone;(2R)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-phenylethanone;bis((2S)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-phenylethanone);(2R)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylethanone;(2S)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylethanone.

Molecular Properties

Compound Name(2R)-1-(6-imidazol-1-yl-1H-indol-3-yl)-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone;(2S)-1-(6-imidazol-1-yl-1H-indol-3-yl)-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone;(2R)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-phenylethanone;bis((2S)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-phenylethanone);(2R)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylethanone;(2S)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylethanone
PubChem CID157299888
Molecular FormulaC204H220N30O7
Molecular Weight3204.21 g/mol
Exact Mass3201.78
IUPAC Name(2R)-1-(6-imidazol-1-yl-1H-indol-3-yl)-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone;(2S)-1-(6-imidazol-1-yl-1H-indol-3-yl)-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone;(2R)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-phenylethanone;bis((2S)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-phenylethanone);(2R)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylethanone;(2S)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylethanone
SMILESCc1ccc(CCN[C@@H](C(=O)c2c[nH]c3cc(-n4ccnc4)ccc23)c2ccccc2)cc1.Cc1ccc(CCN[C@@H](C(=O)c2c[nH]c3cc(N4CCN(C)CC4)ccc23)c2ccccc2)cc1.Cc1ccc(CCN[C@@H](C(=O)c2c[nH]c3nc(N4CCN(C)CC4)ccc23)c2ccccc2)cc1.Cc1ccc(CCN[C@H](C(=O)c2c[nH]c3cc(-n4ccnc4)ccc23)c2ccccc2)cc1.Cc1ccc(CCN[C@H](C(=O)c2c[nH]c3cc(N4CCN(C)CC4)ccc23)c2ccccc2)cc1.Cc1ccc(CCN[C@H](C(=O)c2c[nH]c3cc(N4CCN(C)CC4)ccc23)c2ccccc2)cc1.Cc1ccc(CCN[C@H](C(=O)c2c[nH]c3nc(N4CCN(C)CC4)ccc23)c2ccccc2)cc1
InChIInChI=1S/3C30H34N4O.2C29H33N5O.2C28H26N4O/c3*1-22-8-10-23(11-9-22)14-15-31-29(24-6-4-3-5-7-24)30(35)27-21-32-28-20-25(12-13-26(27)28)34-18-16-33(2)17-19-34;2*1-21-8-10-22(11-9-21)14-15-30-27(23-6-4-3-5-7-23)28(35)25-20-31-29-24(25)12-13-26(32-29)34-18-16-33(2)17-19-34;2*1-20-7-9-21(10-8-20)13-14-30-27(22-5-3-2-4-6-22)28(33)25-18-31-26-17-23(11-12-24(25)26)32-16-15-29-19-32/h3*3-13,20-21,29,31-32H,14-19H2,1-2H3;2*3-13,20,27,30H,14-19H2,1-2H3,(H,31,32);2*2-12,15-19,27,30-31H,13-14H2,1H3/t3*29-;4*27-/m1001010/s1
InChIKeyBBTVADZJLLYGJB-LELNVNCOSA-N
XLogP34.55
TPSA408.05 Ų
H-Bond Donors14
H-Bond Acceptors30
Rotatable Bonds56
Heavy Atoms241
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003204.21
LogP ≤ 534.55
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1030

Analyze (2R)-1-(6-imidazol-1-yl-1H-indol-3-yl)-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone;(2S)-1-(6-imidazol-1-yl-1H-indol-3-yl)-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone;(2R)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-phenylethanone;bis((2S)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-phenylethanone);(2R)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylethanone;(2S)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylethanone with MolForge

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Launch Full Analysis

Related Compounds

[2-(dimethylamino)-3,6-dihydroimidazo[4',5':4,5]pyrido[2,3-b]indol-4-yl](1H-indol-3-yl)methanone
CID 5324326
4-[2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N,2-trimethylbenzamide
CID 177644983
1-[(R)-2-Methyl-4-(1-phenyl-methanoyl)-piperazin-1-yl]-2-(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-ethane-1,2-dione and 1-[(R)-2-methyl-4-(1-phenyl-methanoyl)-piperazin-1-yl]-2-(4-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-ethane-1,2-dione
CID 5495812
1-[6-(4-fluorophenyl)-1H-indol-3-yl]-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]ethanone
CID 23374516
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzamide;2-[4-methyl-3-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;4-methyl-3-[(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide;4-methyl-3-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 157053327
8-(dimethylamino)-3-(3H-inden-1-yl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-3-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-1-(2-oxo-2-pyrrolidin-1-ylethyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;6-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-5-fluoropyridine-3-carbonitrile;6-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-5-methylpyridine-3-carbonitrile;6-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-5-methylpyridine-3-carboxamide;4-[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidin-2-yl]benzamide;8-(dimethylamino)-8-phenyl-3-(1-propan-2-ylindol-4-yl)-1,3-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 157093276
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-yl)amino]benzamide;2-[4-methyl-3-[(6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;4-methyl-3-[(6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 157170028
3-[1-[2-methyl-6-(trifluoromethyl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine;3-[[2-methyl-6-(trifluoromethyl)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;1-[4-[3-[[2-methyl-6-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-1-yl]phenyl]ethanone;1-[4-[3-[[2-methyl-6-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-1-yl]phenyl]propan-1-one;1H-pyrrolo[2,3-b]pyridine
CID 157188339
1H-indol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;tetrakis((6-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone);1H-pyrrolo[2,3-b]pyridin-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-pyrrolo[3,2-b]pyridin-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-pyrrolo[2,3-c]pyridin-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 157255418
N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide
CID 157294126
1-ethyl-5-fluoro-N-(5-fluoro-3-pyridinyl)indole-3-carboxamide;1-(1-ethyl-5-fluoroindol-3-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethanone;1-(1-ethyl-5-fluoroindol-3-yl)-2-[2-(trifluoromethyl)pyrimidin-4-yl]ethanone;1-ethyl-5-fluoro-N-[6-(trifluoromethyl)pyrimidin-4-yl]indole-3-carboxamide;5-fluoro-N-(5-fluoro-3-pyridinyl)-1-propan-2-ylindole-3-carboxamide;5-fluoro-1-methyl-N-[2-(trifluoromethyl)-4-pyridinyl]indole-3-carboxamide
CID 157300408
5-benzyl-1-methyl-2-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;5-benzyl-1-methyl-2-(3,3,3-trifluoropropyl)imidazo[4,5-c]pyridin-5-ium;4-N-methylpyridine-3,4-diamine;2-[4-[2-[1-methyl-2-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;1-methyl-2-(3,3,3-trifluoropropyl)imidazo[4,5-c]pyridine;1-methyl-2-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine;2-[4-(2-oxo-2-quinolin-5-ylethyl)cyclohexyl]acetaldehyde;5,5,5-trifluoro-1-[4-(methylamino)-3-pyridinyl]pentan-2-one;bromide
CID 157341880

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(6-imidazol-1-yl-1H-indol-3-yl)-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone;(2S)-1-(6-imidazol-1-yl-1H-indol-3-yl)-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone;(2R)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-phenylethanone;bis((2S)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-phenylethanone);(2R)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylethanone;(2S)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylethanone?
The IUPAC name of (2R)-1-(6-imidazol-1-yl-1H-indol-3-yl)-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone;(2S)-1-(6-imidazol-1-yl-1H-indol-3-yl)-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone;(2R)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-phenylethanone;bis((2S)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-phenylethanone);(2R)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylethanone;(2S)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylethanone (CID 157299888) is (2R)-1-(6-imidazol-1-yl-1H-indol-3-yl)-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone;(2S)-1-(6-imidazol-1-yl-1H-indol-3-yl)-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone;(2R)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-phenylethanone;bis((2S)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-phenylethanone);(2R)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylethanone;(2S)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylethanone.
What is the SMILES notation for (2R)-1-(6-imidazol-1-yl-1H-indol-3-yl)-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone;(2S)-1-(6-imidazol-1-yl-1H-indol-3-yl)-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone;(2R)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-phenylethanone;bis((2S)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-phenylethanone);(2R)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylethanone;(2S)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylethanone?
The canonical SMILES for (2R)-1-(6-imidazol-1-yl-1H-indol-3-yl)-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone;(2S)-1-(6-imidazol-1-yl-1H-indol-3-yl)-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone;(2R)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-phenylethanone;bis((2S)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-phenylethanone);(2R)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylethanone;(2S)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylethanone is Cc1ccc(CCN[C@@H](C(=O)c2c[nH]c3cc(-n4ccnc4)ccc23)c2ccccc2)cc1.Cc1ccc(CCN[C@@H](C(=O)c2c[nH]c3cc(N4CCN(C)CC4)ccc23)c2ccccc2)cc1.Cc1ccc(CCN[C@@H](C(=O)c2c[nH]c3nc(N4CCN(C)CC4)ccc23)c2ccccc2)cc1.Cc1ccc(CCN[C@H](C(=O)c2c[nH]c3cc(-n4ccnc4)ccc23)c2ccccc2)cc1.Cc1ccc(CCN[C@H](C(=O)c2c[nH]c3cc(N4CCN(C)CC4)ccc23)c2ccccc2)cc1.Cc1ccc(CCN[C@H](C(=O)c2c[nH]c3cc(N4CCN(C)CC4)ccc23)c2ccccc2)cc1.Cc1ccc(CCN[C@H](C(=O)c2c[nH]c3nc(N4CCN(C)CC4)ccc23)c2ccccc2)cc1.
What is the InChIKey of (2R)-1-(6-imidazol-1-yl-1H-indol-3-yl)-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone;(2S)-1-(6-imidazol-1-yl-1H-indol-3-yl)-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone;(2R)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-phenylethanone;bis((2S)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-phenylethanone);(2R)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylethanone;(2S)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylethanone?
The InChIKey is BBTVADZJLLYGJB-LELNVNCOSA-N. The full InChI is InChI=1S/3C30H34N4O.2C29H33N5O.2C28H26N4O/c3*1-22-8-10-23(11-9-22)14-15-31-29(24-6-4-3-5-7-24)30(35)27-21-32-28-20-25(12-13-26(27)28)34-18-16-33(2)17-19-34;2*1-21-8-10-22(11-9-21)14-15-30-27(23-6-4-3-5-7-23)28(35)25-20-31-29-24(25)12-13-26(32-29)34-18-16-33(2)17-19-34;2*1-20-7-9-21(10-8-20)13-14-30-27(22-5-3-2-4-6-22)28(33)25-18-31-26-17-23(11-12-24(25)26)32-16-15-29-19-32/h3*3-13,20-21,29,31-32H,14-19H2,1-2H3;2*3-13,20,27,30H,14-19H2,1-2H3,(H,31,32);2*2-12,15-19,27,30-31H,13-14H2,1H3/t3*29-;4*27-/m1001010/s1.
What are the key properties of (2R)-1-(6-imidazol-1-yl-1H-indol-3-yl)-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone;(2S)-1-(6-imidazol-1-yl-1H-indol-3-yl)-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone;(2R)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-phenylethanone;bis((2S)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-phenylethanone);(2R)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylethanone;(2S)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylethanone?
(2R)-1-(6-imidazol-1-yl-1H-indol-3-yl)-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone;(2S)-1-(6-imidazol-1-yl-1H-indol-3-yl)-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone;(2R)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-phenylethanone;bis((2S)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-phenylethanone);(2R)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylethanone;(2S)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylethanone has a molecular weight of 3204.21 g/mol, XLogP of 34.55, 56 rotatable bonds, 14 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(6-imidazol-1-yl-1H-indol-3-yl)-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone;(2S)-1-(6-imidazol-1-yl-1H-indol-3-yl)-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone;(2R)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-phenylethanone;bis((2S)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-phenylethanone);(2R)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylethanone;(2S)-2-[2-(4-methylphenyl)ethylamino]-1-[6-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylethanone is sourced from PubChem (CID 157299888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).