bis(N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-3-(3-hydroxyphenyl)-1H-indole-2-carboxamide);N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-3-(3-phenylmethoxyphenyl)-1H-indole-2-carboxamide;molecular hydrogen

C85H89F3N12O6 — CID 158502520

IUPACbis(N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-3-(3-hydroxyphenyl)-1H-indole-2-carboxamide);N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-3-(3-phenylmethoxyphenyl)-1H-indole-2-carboxamide;molecular hydrogen
SMILESNCCC[C@H](N)CNC(=O)c1[nH]c2ccc(-c3ccc(F)cc3)cc2c1-c1cccc(O)c1.NCCC[C@H](N)CNC(=O)c1[nH]c2ccc(-c3ccc(F)cc3)cc2c1-c1cccc(O)c1.NCCC[C@H](N)CNC(=O)c1[nH]c2ccc(-c3ccc(F)cc3)cc2c1-c1cccc(OCc2ccccc2)c1.[H][H]
InChIInChI=1S/C33H33FN4O2.2C26H27FN4O2.H2/c34-26-14-11-23(12-15-26)24-13-16-30-29(19-24)31(32(38-30)33(39)37-20-27(36)9-5-17-35)25-8-4-10-28(18-25)40-21-22-6-2-1-3-7-22;2*27-19-9-6-16(7-10-19)17-8-11-23-22(14-17)24(18-3-1-5-21(32)13-18)25(31-23)26(33)30-15-20(29)4-2-12-28;/h1-4,6-8,10-16,18-19,27,38H,5,9,17,20-21,35-36H2,(H,37,39);2*1,3,5-11,13-14,20,31-32H,2,4,12,15,28-29H2,(H,30,33);1H/t27-;2*20-;/m000./s1
InChIKeyHKBKNFUOYCTAQO-NVZZHXPXSA-N
MW1431.72 g/mol
LogP14.55
Rot. Bonds27

About bis(N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-3-(3-hydroxyphenyl)-1H-indole-2-carboxamide);N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-3-(3-phenylmethoxyphenyl)-1H-indole-2-carboxamide;molecular hydrogen

bis(N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-3-(3-hydroxyphenyl)-1H-indole-2-carboxamide);N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-3-(3-phenylmethoxyphenyl)-1H-indole-2-carboxamide;molecular hydrogen (PubChem CID 158502520) has the molecular formula C85H89F3N12O6 and a molecular weight of 1431.72 g/mol. Its IUPAC name is bis(N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-3-(3-hydroxyphenyl)-1H-indole-2-carboxamide);N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-3-(3-phenylmethoxyphenyl)-1H-indole-2-carboxamide;molecular hydrogen.

Molecular Properties

Compound Namebis(N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-3-(3-hydroxyphenyl)-1H-indole-2-carboxamide);N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-3-(3-phenylmethoxyphenyl)-1H-indole-2-carboxamide;molecular hydrogen
PubChem CID158502520
Molecular FormulaC85H89F3N12O6
Molecular Weight1431.72 g/mol
Exact Mass1430.70
IUPAC Namebis(N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-3-(3-hydroxyphenyl)-1H-indole-2-carboxamide);N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-3-(3-phenylmethoxyphenyl)-1H-indole-2-carboxamide;molecular hydrogen
SMILESNCCC[C@H](N)CNC(=O)c1[nH]c2ccc(-c3ccc(F)cc3)cc2c1-c1cccc(O)c1.NCCC[C@H](N)CNC(=O)c1[nH]c2ccc(-c3ccc(F)cc3)cc2c1-c1cccc(O)c1.NCCC[C@H](N)CNC(=O)c1[nH]c2ccc(-c3ccc(F)cc3)cc2c1-c1cccc(OCc2ccccc2)c1.[H][H]
InChIInChI=1S/C33H33FN4O2.2C26H27FN4O2.H2/c34-26-14-11-23(12-15-26)24-13-16-30-29(19-24)31(32(38-30)33(39)37-20-27(36)9-5-17-35)25-8-4-10-28(18-25)40-21-22-6-2-1-3-7-22;2*27-19-9-6-16(7-10-19)17-8-11-23-22(14-17)24(18-3-1-5-21(32)13-18)25(31-23)26(33)30-15-20(29)4-2-12-28;/h1-4,6-8,10-16,18-19,27,38H,5,9,17,20-21,35-36H2,(H,37,39);2*1,3,5-11,13-14,20,31-32H,2,4,12,15,28-29H2,(H,30,33);1H/t27-;2*20-;/m000./s1
InChIKeyHKBKNFUOYCTAQO-NVZZHXPXSA-N
XLogP14.55
TPSA340.48 Ų
H-Bond Donors14
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001431.72
LogP ≤ 514.55
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1012

Analyze bis(N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-3-(3-hydroxyphenyl)-1H-indole-2-carboxamide);N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-3-(3-phenylmethoxyphenyl)-1H-indole-2-carboxamide;molecular hydrogen with MolForge

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Related Compounds

(S)-7-(2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamido)-8-oxo-8-(2-(2-phenyl-1H-indol-3-yl)ethylamino)octanoic acid
CID 11578056
(S)-N-(1-(1-(4-(2-(piperidin-1-yl)ethoxy)benzyl)-5-hydroxy-3-methyl-1H-indol-2-yl)ethyl)-2-(2-phenyl-1H-indol-3-yl)acetamide
CID 16739367
N-((S)-1-(1-((S)-4-(2-((S)-3-methylpyrrolidin-1-yl)ethoxy)benzyl)-5-hydroxy-3-methyl-1H-indol-2-yl)ethyl)-2-(2-phenyl-1H-indol-3-yl)acetamide
CID 44439836
(2S)-2-[[4-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 57404299
(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]piperazin-2-one
CID 122600555
(2S)-3-(1H-indol-3-yl)-2-[[3-[2-(1H-indol-3-yl)ethoxy]-4-[6-[3-(1H-indol-3-yl)propanoylamino]hexanoylamino]benzoyl]amino]propanoic acid
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(2S)-2-[[4-[[4-[2-[2-[2-[2-[[4-[4-[[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxo-butanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxo-butanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 129908993
(Z)-N-(4-((4-aminocyclohexyl)methyl)cyclohexyl)-5-(benzyloxy)-N-(2-chloro-3-phenylallyl)-1H-indole-2-carboxamide
CID 44435220
(2S)-2-[[4-[[(2S)-2-aminobutanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 70685874
(2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 70685875
(2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 70690010
(2S)-2-[[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 70692183

Frequently Asked Questions

What is the IUPAC name of bis(N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-3-(3-hydroxyphenyl)-1H-indole-2-carboxamide);N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-3-(3-phenylmethoxyphenyl)-1H-indole-2-carboxamide;molecular hydrogen?
The IUPAC name of bis(N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-3-(3-hydroxyphenyl)-1H-indole-2-carboxamide);N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-3-(3-phenylmethoxyphenyl)-1H-indole-2-carboxamide;molecular hydrogen (CID 158502520) is bis(N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-3-(3-hydroxyphenyl)-1H-indole-2-carboxamide);N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-3-(3-phenylmethoxyphenyl)-1H-indole-2-carboxamide;molecular hydrogen.
What is the SMILES notation for bis(N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-3-(3-hydroxyphenyl)-1H-indole-2-carboxamide);N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-3-(3-phenylmethoxyphenyl)-1H-indole-2-carboxamide;molecular hydrogen?
The canonical SMILES for bis(N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-3-(3-hydroxyphenyl)-1H-indole-2-carboxamide);N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-3-(3-phenylmethoxyphenyl)-1H-indole-2-carboxamide;molecular hydrogen is NCCC[C@H](N)CNC(=O)c1[nH]c2ccc(-c3ccc(F)cc3)cc2c1-c1cccc(O)c1.NCCC[C@H](N)CNC(=O)c1[nH]c2ccc(-c3ccc(F)cc3)cc2c1-c1cccc(O)c1.NCCC[C@H](N)CNC(=O)c1[nH]c2ccc(-c3ccc(F)cc3)cc2c1-c1cccc(OCc2ccccc2)c1.[H][H].
What is the InChIKey of bis(N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-3-(3-hydroxyphenyl)-1H-indole-2-carboxamide);N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-3-(3-phenylmethoxyphenyl)-1H-indole-2-carboxamide;molecular hydrogen?
The InChIKey is HKBKNFUOYCTAQO-NVZZHXPXSA-N. The full InChI is InChI=1S/C33H33FN4O2.2C26H27FN4O2.H2/c34-26-14-11-23(12-15-26)24-13-16-30-29(19-24)31(32(38-30)33(39)37-20-27(36)9-5-17-35)25-8-4-10-28(18-25)40-21-22-6-2-1-3-7-22;2*27-19-9-6-16(7-10-19)17-8-11-23-22(14-17)24(18-3-1-5-21(32)13-18)25(31-23)26(33)30-15-20(29)4-2-12-28;/h1-4,6-8,10-16,18-19,27,38H,5,9,17,20-21,35-36H2,(H,37,39);2*1,3,5-11,13-14,20,31-32H,2,4,12,15,28-29H2,(H,30,33);1H/t27-;2*20-;/m000./s1.
What are the key properties of bis(N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-3-(3-hydroxyphenyl)-1H-indole-2-carboxamide);N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-3-(3-phenylmethoxyphenyl)-1H-indole-2-carboxamide;molecular hydrogen?
bis(N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-3-(3-hydroxyphenyl)-1H-indole-2-carboxamide);N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-3-(3-phenylmethoxyphenyl)-1H-indole-2-carboxamide;molecular hydrogen has a molecular weight of 1431.72 g/mol, XLogP of 14.55, 27 rotatable bonds, 14 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-3-(3-hydroxyphenyl)-1H-indole-2-carboxamide);N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-3-(3-phenylmethoxyphenyl)-1H-indole-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 158502520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).