3,6-bis(4-fluorophenyl)-1H-indole-2-carboxylic acid;tert-butyl (3R)-3-(aminomethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate;tert-butyl N-[(5S)-6-[[3,6-bis(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-5-methylhexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminohexyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide)

C125H140F8N14O11 — CID 162201963

IUPAC3,6-bis(4-fluorophenyl)-1H-indole-2-carboxylic acid;tert-butyl (3R)-3-(aminomethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate;tert-butyl N-[(5S)-6-[[3,6-bis(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-5-methylhexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminohexyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide)
SMILESCC(CC[C@@H](CN)CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.CC(CC[C@H](C)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1-c1ccc(F)cc1)NC(=O)OC(C)(C)C.CC(N)CC[C@H](N)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1-c1ccc(F)cc1.CC(N)CC[C@H](N)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1-c1ccc(F)cc1.O=C(O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1-c1ccc(F)cc1
InChIInChI=1S/C33H37F2N3O3.2C27H28F2N4O.C21H13F2NO2.C17H34N2O4/c1-20(6-7-21(2)37-32(40)41-33(3,4)5)19-36-31(39)30-29(23-10-15-26(35)16-11-23)27-17-12-24(18-28(27)38-30)22-8-13-25(34)14-9-22;2*1-16(30)2-12-22(31)15-32-27(34)26-25(18-5-10-21(29)11-6-18)23-13-7-19(14-24(23)33-26)17-3-8-20(28)9-4-17;22-15-6-1-12(2-7-15)14-5-10-17-18(11-14)24-20(21(25)26)19(17)13-3-8-16(23)9-4-13;1-12(19-15(21)23-17(5,6)7)8-9-13(11-18)10-14(20)22-16(2,3)4/h8-18,20-21,38H,6-7,19H2,1-5H3,(H,36,39)(H,37,40);2*3-11,13-14,16,22,33H,2,12,15,30-31H2,1H3,(H,32,34);1-11,24H,(H,25,26);12-13H,8-11,18H2,1-7H3,(H,19,21)/t20-,21?;2*16?,22-;;12?,13-/m000.1/s1
InChIKeyZRRZCTQBIKBTKE-HIFPQDGZSA-N
MW2166.57 g/mol
LogP26.23
Rot. Bonds35

About 3,6-bis(4-fluorophenyl)-1H-indole-2-carboxylic acid;tert-butyl (3R)-3-(aminomethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate;tert-butyl N-[(5S)-6-[[3,6-bis(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-5-methylhexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminohexyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide)

3,6-bis(4-fluorophenyl)-1H-indole-2-carboxylic acid;tert-butyl (3R)-3-(aminomethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate;tert-butyl N-[(5S)-6-[[3,6-bis(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-5-methylhexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminohexyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide) (PubChem CID 162201963) has the molecular formula C125H140F8N14O11 and a molecular weight of 2166.57 g/mol. Its IUPAC name is 3,6-bis(4-fluorophenyl)-1H-indole-2-carboxylic acid;tert-butyl (3R)-3-(aminomethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate;tert-butyl N-[(5S)-6-[[3,6-bis(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-5-methylhexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminohexyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide).

Molecular Properties

Compound Name3,6-bis(4-fluorophenyl)-1H-indole-2-carboxylic acid;tert-butyl (3R)-3-(aminomethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate;tert-butyl N-[(5S)-6-[[3,6-bis(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-5-methylhexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminohexyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide)
PubChem CID162201963
Molecular FormulaC125H140F8N14O11
Molecular Weight2166.57 g/mol
Exact Mass2165.07
IUPAC Name3,6-bis(4-fluorophenyl)-1H-indole-2-carboxylic acid;tert-butyl (3R)-3-(aminomethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate;tert-butyl N-[(5S)-6-[[3,6-bis(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-5-methylhexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminohexyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide)
SMILESCC(CC[C@@H](CN)CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.CC(CC[C@H](C)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1-c1ccc(F)cc1)NC(=O)OC(C)(C)C.CC(N)CC[C@H](N)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1-c1ccc(F)cc1.CC(N)CC[C@H](N)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1-c1ccc(F)cc1.O=C(O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1-c1ccc(F)cc1
InChIInChI=1S/C33H37F2N3O3.2C27H28F2N4O.C21H13F2NO2.C17H34N2O4/c1-20(6-7-21(2)37-32(40)41-33(3,4)5)19-36-31(39)30-29(23-10-15-26(35)16-11-23)27-17-12-24(18-28(27)38-30)22-8-13-25(34)14-9-22;2*1-16(30)2-12-22(31)15-32-27(34)26-25(18-5-10-21(29)11-6-18)23-13-7-19(14-24(23)33-26)17-3-8-20(28)9-4-17;22-15-6-1-12(2-7-15)14-5-10-17-18(11-14)24-20(21(25)26)19(17)13-3-8-16(23)9-4-13;1-12(19-15(21)23-17(5,6)7)8-9-13(11-18)10-14(20)22-16(2,3)4/h8-18,20-21,38H,6-7,19H2,1-5H3,(H,36,39)(H,37,40);2*3-11,13-14,16,22,33H,2,12,15,30-31H2,1H3,(H,32,34);1-11,24H,(H,25,26);12-13H,8-11,18H2,1-7H3,(H,19,21)/t20-,21?;2*16?,22-;;12?,13-/m000.1/s1
InChIKeyZRRZCTQBIKBTKE-HIFPQDGZSA-N
XLogP26.23
TPSA420.82 Ų
H-Bond Donors15
H-Bond Acceptors15
Rotatable Bonds35
Heavy Atoms158
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002166.57
LogP ≤ 526.23
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 3,6-bis(4-fluorophenyl)-1H-indole-2-carboxylic acid;tert-butyl (3R)-3-(aminomethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate;tert-butyl N-[(5S)-6-[[3,6-bis(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-5-methylhexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminohexyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide) with MolForge

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Related Compounds

4-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzoic acid
CID 155523042
3-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzoic acid
CID 155542128
4-[3-[2-[3-[3-[3-[[2-[2,7-bis(4-carboxyphenyl)-1H-indol-3-yl]-1-carboxy-ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[2-[2,7-bis(4-carboxyphenyl)-1H-indol-3-yl]-1-carboxy-ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]-2-carboxy-ethyl]-2-(4-carboxyphenyl)-1H-indol-7-yl]benzoic acid
CID 166606604
5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 72948261
(3S)-1-[(trans-4-{(1S)-1-[(tert-Butoxycarbonyl)amino]-2-fluoroethyl}cyclohexyl)carbonyl]-3-cyclohexyl-N-{4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]phenyl}-L-prolinamide
CID 72950902
5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 118100846
5-[(2S,3S)-1-{trans-4-[1-(tert-Butoxycarbonyl)amino-2-fluoroethyl]cyclohexanecarbonyl}-3-cyclohexylpyrrolidine-2-carboxamide]-3-methyl-1H-indole-2-carboxylic acid
CID 118100851
Cyclopentylmethyl 5-{[(3S)-1-[(trans-4-{(1S)-1-[(tert-butoxycarbonyl)amino]-2-fluoroethyl}cyclohexyl)carbonyl]-3-(trans-4-methoxycyclohexyl)-L-prolyl]amino}-1-benzofuran-2-carboxylate
CID 118100889
5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid
CID 118100942
5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 118266767
5-[(2S,3S)-1-{trans-4-[1-(tert-Butoxycarbonyl)amino-2-fluoroethyl]cyclohexanecarbonyl}-3-cyclohexylpyrrolidine-2-carboxamide]-3-fluoro-1H-indole-2-carboxylic acid
CID 118266774
5-{cis-1-[trans-4-(Aminomethyl)cyclohexanecarbonyl]-N-methyl-3-phenylpyrrolidine-2-carboxamide}-1H-indole-2-carboxylic acid trifluoroacetate
CID 118262808

Frequently Asked Questions

What is the IUPAC name of 3,6-bis(4-fluorophenyl)-1H-indole-2-carboxylic acid;tert-butyl (3R)-3-(aminomethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate;tert-butyl N-[(5S)-6-[[3,6-bis(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-5-methylhexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminohexyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide)?
The IUPAC name of 3,6-bis(4-fluorophenyl)-1H-indole-2-carboxylic acid;tert-butyl (3R)-3-(aminomethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate;tert-butyl N-[(5S)-6-[[3,6-bis(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-5-methylhexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminohexyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide) (CID 162201963) is 3,6-bis(4-fluorophenyl)-1H-indole-2-carboxylic acid;tert-butyl (3R)-3-(aminomethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate;tert-butyl N-[(5S)-6-[[3,6-bis(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-5-methylhexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminohexyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide).
What is the SMILES notation for 3,6-bis(4-fluorophenyl)-1H-indole-2-carboxylic acid;tert-butyl (3R)-3-(aminomethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate;tert-butyl N-[(5S)-6-[[3,6-bis(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-5-methylhexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminohexyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide)?
The canonical SMILES for 3,6-bis(4-fluorophenyl)-1H-indole-2-carboxylic acid;tert-butyl (3R)-3-(aminomethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate;tert-butyl N-[(5S)-6-[[3,6-bis(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-5-methylhexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminohexyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide) is CC(CC[C@@H](CN)CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.CC(CC[C@H](C)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1-c1ccc(F)cc1)NC(=O)OC(C)(C)C.CC(N)CC[C@H](N)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1-c1ccc(F)cc1.CC(N)CC[C@H](N)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1-c1ccc(F)cc1.O=C(O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1-c1ccc(F)cc1.
What is the InChIKey of 3,6-bis(4-fluorophenyl)-1H-indole-2-carboxylic acid;tert-butyl (3R)-3-(aminomethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate;tert-butyl N-[(5S)-6-[[3,6-bis(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-5-methylhexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminohexyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide)?
The InChIKey is ZRRZCTQBIKBTKE-HIFPQDGZSA-N. The full InChI is InChI=1S/C33H37F2N3O3.2C27H28F2N4O.C21H13F2NO2.C17H34N2O4/c1-20(6-7-21(2)37-32(40)41-33(3,4)5)19-36-31(39)30-29(23-10-15-26(35)16-11-23)27-17-12-24(18-28(27)38-30)22-8-13-25(34)14-9-22;2*1-16(30)2-12-22(31)15-32-27(34)26-25(18-5-10-21(29)11-6-18)23-13-7-19(14-24(23)33-26)17-3-8-20(28)9-4-17;22-15-6-1-12(2-7-15)14-5-10-17-18(11-14)24-20(21(25)26)19(17)13-3-8-16(23)9-4-13;1-12(19-15(21)23-17(5,6)7)8-9-13(11-18)10-14(20)22-16(2,3)4/h8-18,20-21,38H,6-7,19H2,1-5H3,(H,36,39)(H,37,40);2*3-11,13-14,16,22,33H,2,12,15,30-31H2,1H3,(H,32,34);1-11,24H,(H,25,26);12-13H,8-11,18H2,1-7H3,(H,19,21)/t20-,21?;2*16?,22-;;12?,13-/m000.1/s1.
What are the key properties of 3,6-bis(4-fluorophenyl)-1H-indole-2-carboxylic acid;tert-butyl (3R)-3-(aminomethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate;tert-butyl N-[(5S)-6-[[3,6-bis(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-5-methylhexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminohexyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide)?
3,6-bis(4-fluorophenyl)-1H-indole-2-carboxylic acid;tert-butyl (3R)-3-(aminomethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate;tert-butyl N-[(5S)-6-[[3,6-bis(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-5-methylhexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminohexyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide) has a molecular weight of 2166.57 g/mol, XLogP of 26.23, 35 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(4-fluorophenyl)-1H-indole-2-carboxylic acid;tert-butyl (3R)-3-(aminomethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate;tert-butyl N-[(5S)-6-[[3,6-bis(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-5-methylhexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminohexyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide) is sourced from PubChem (CID 162201963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).