5-bromo-1H-indole-3-carboxylic acid;5-bromo-N-[(2S)-2-methylhexyl]-1H-indole-3-carboxamide;N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1H-indole-3-carboxamide;5-(4-fluorophenyl)-N-[(2S)-2-methylhexyl]-1H-indole-3-carboxamide;hydrochloride

C67H76Br2ClF2N9O5 — CID 159316064

IUPAC5-bromo-1H-indole-3-carboxylic acid;5-bromo-N-[(2S)-2-methylhexyl]-1H-indole-3-carboxamide;N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1H-indole-3-carboxamide;5-(4-fluorophenyl)-N-[(2S)-2-methylhexyl]-1H-indole-3-carboxamide;hydrochloride
SMILESCCCC[C@H](C)CNC(=O)c1c[nH]c2ccc(-c3ccc(F)cc3)cc12.CCCC[C@H](C)CNC(=O)c1c[nH]c2ccc(Br)cc12.Cl.NCCC[C@H](N)CNC(=O)c1c[nH]c2ccc(-c3ccc(F)cc3)cc12.O=C(O)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C22H25FN2O.C20H23FN4O.C16H21BrN2O.C9H6BrNO2.ClH/c1-3-4-5-15(2)13-25-22(26)20-14-24-21-11-8-17(12-19(20)21)16-6-9-18(23)10-7-16;21-15-6-3-13(4-7-15)14-5-8-19-17(10-14)18(12-24-19)20(26)25-11-16(23)2-1-9-22;1-3-4-5-11(2)9-19-16(20)14-10-18-15-7-6-12(17)8-13(14)15;10-5-1-2-8-6(3-5)7(4-11-8)9(12)13;/h6-12,14-15,24H,3-5,13H2,1-2H3,(H,25,26);3-8,10,12,16,24H,1-2,9,11,22-23H2,(H,25,26);6-8,10-11,18H,3-5,9H2,1-2H3,(H,19,20);1-4,11H,(H,12,13);1H/t15-;16-;11-;;/m000../s1
InChIKeyJZXCMTVMXOXCPK-DPXNAOTKSA-N
MW1320.66 g/mol
LogP15.84
Rot. Bonds21

About 5-bromo-1H-indole-3-carboxylic acid;5-bromo-N-[(2S)-2-methylhexyl]-1H-indole-3-carboxamide;N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1H-indole-3-carboxamide;5-(4-fluorophenyl)-N-[(2S)-2-methylhexyl]-1H-indole-3-carboxamide;hydrochloride

5-bromo-1H-indole-3-carboxylic acid;5-bromo-N-[(2S)-2-methylhexyl]-1H-indole-3-carboxamide;N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1H-indole-3-carboxamide;5-(4-fluorophenyl)-N-[(2S)-2-methylhexyl]-1H-indole-3-carboxamide;hydrochloride (PubChem CID 159316064) has the molecular formula C67H76Br2ClF2N9O5 and a molecular weight of 1320.66 g/mol. Its IUPAC name is 5-bromo-1H-indole-3-carboxylic acid;5-bromo-N-[(2S)-2-methylhexyl]-1H-indole-3-carboxamide;N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1H-indole-3-carboxamide;5-(4-fluorophenyl)-N-[(2S)-2-methylhexyl]-1H-indole-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-bromo-1H-indole-3-carboxylic acid;5-bromo-N-[(2S)-2-methylhexyl]-1H-indole-3-carboxamide;N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1H-indole-3-carboxamide;5-(4-fluorophenyl)-N-[(2S)-2-methylhexyl]-1H-indole-3-carboxamide;hydrochloride
PubChem CID159316064
Molecular FormulaC67H76Br2ClF2N9O5
Molecular Weight1320.66 g/mol
Exact Mass1317.40
IUPAC Name5-bromo-1H-indole-3-carboxylic acid;5-bromo-N-[(2S)-2-methylhexyl]-1H-indole-3-carboxamide;N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1H-indole-3-carboxamide;5-(4-fluorophenyl)-N-[(2S)-2-methylhexyl]-1H-indole-3-carboxamide;hydrochloride
SMILESCCCC[C@H](C)CNC(=O)c1c[nH]c2ccc(-c3ccc(F)cc3)cc12.CCCC[C@H](C)CNC(=O)c1c[nH]c2ccc(Br)cc12.Cl.NCCC[C@H](N)CNC(=O)c1c[nH]c2ccc(-c3ccc(F)cc3)cc12.O=C(O)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C22H25FN2O.C20H23FN4O.C16H21BrN2O.C9H6BrNO2.ClH/c1-3-4-5-15(2)13-25-22(26)20-14-24-21-11-8-17(12-19(20)21)16-6-9-18(23)10-7-16;21-15-6-3-13(4-7-15)14-5-8-19-17(10-14)18(12-24-19)20(26)25-11-16(23)2-1-9-22;1-3-4-5-11(2)9-19-16(20)14-10-18-15-7-6-12(17)8-13(14)15;10-5-1-2-8-6(3-5)7(4-11-8)9(12)13;/h6-12,14-15,24H,3-5,13H2,1-2H3,(H,25,26);3-8,10,12,16,24H,1-2,9,11,22-23H2,(H,25,26);6-8,10-11,18H,3-5,9H2,1-2H3,(H,19,20);1-4,11H,(H,12,13);1H/t15-;16-;11-;;/m000../s1
InChIKeyJZXCMTVMXOXCPK-DPXNAOTKSA-N
XLogP15.84
TPSA239.80 Ų
H-Bond Donors10
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001320.66
LogP ≤ 515.84
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 106

Analyze 5-bromo-1H-indole-3-carboxylic acid;5-bromo-N-[(2S)-2-methylhexyl]-1H-indole-3-carboxamide;N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1H-indole-3-carboxamide;5-(4-fluorophenyl)-N-[(2S)-2-methylhexyl]-1H-indole-3-carboxamide;hydrochloride with MolForge

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Related Compounds

5-(4-benzylpiperidine-1-carbonyl)-1H-indole-3-carboxylic acid;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone;5-(4-benzylpiperidine-1-carbonyl)-N-methylidene-1H-indole-3-carboxamide;(4-benzylpiperidin-1-yl)-(1H-indol-5-yl)methanone
CID 91147509
5-(4-benzylpiperidine-1-carbonyl)-1H-indole-3-carboxylic acid;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]ethanone;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone;(4-benzylpiperidin-1-yl)-(1H-indol-5-yl)methanone
CID 157792691
5-bromo-1-(4-fluorophenyl)indazole;6-methyl-3-(2,2,2-trifluoroacetyl)-1H-pyrrolo[2,3-c]pyridin-7-one;6-methyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrolo[2,3-c]pyridin-7-one
CID 158325446
sodium;5-bromo-1-(4-fluorophenyl)indazole;3-bromoprop-1-ene;hydride;1H-indole;1-prop-2-enylindole;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1-prop-2-enylindol-3-yl)ethanol;bis(2,2,2-trifluoro-1-(1-prop-2-enylindol-3-yl)ethanone)
CID 161803125
4-amino-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one;1H-indole-7-carboxylic acid;N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1H-indole-7-carboxamide
CID 167665151
4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9,24-bis(1H-indol-3-ylmethyl)-15,18,33,34-tetramethyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-21-propyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid
CID 170539706
2-[1-(1H-indol-3-yl)ethyl]-5-[3-(1H-indol-2-ylmethyl)-1H-indol-5-yl]-1H-indole-3-carboxylic acid
CID 146190281
5-bromo-6-fluoro-1H-indole-3-carbonyl azide;5-bromo-6-fluoro-1H-indole-3-carboxylic acid
CID 156214015
N-[2-(4-aminobutylamino)-1-(5-bromo-1H-indol-3-yl)-2-oxoethyl]-5-bromo-1H-indole-3-carboxamide;5-bromo-N-[1-(5-bromo-1H-indol-3-yl)-2-(4-hydroxybutylamino)-2-oxoethyl]-1H-indole-3-carboxamide;5-bromo-N-[1-(5-bromo-1H-indol-3-yl)-2-(2-hydroxyethylamino)-2-oxoethyl]-1H-indole-3-carboxamide;5-bromo-N-[1-(5-bromo-1H-indol-3-yl)-2-hydroxyethyl]-1H-indole-3-carboxamide;2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)acetic acid;methyl 2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)acetate
CID 157406591
2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetic acid;N-[[(3S)-1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;N-[[(3R)-pyrrolidin-3-yl]methyl]benzamide
CID 157465351
2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetic acid;N-[[(3R)-1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;N-[[(3S)-pyrrolidin-3-yl]methyl]benzamide
CID 157465352
6-bromo-9-methyl-1-pyrrol-1-yl-1,2,3,4-tetrahydrocarbazole;6-bromo-1-pyrrolidin-1-yl-2,3,4,9-tetrahydro-1H-carbazole;8-bromo-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;methyl 8-pyrrol-1-yl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate;8-pyrrol-1-yl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide;8-pyrrol-1-yl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid
CID 157579510

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-indole-3-carboxylic acid;5-bromo-N-[(2S)-2-methylhexyl]-1H-indole-3-carboxamide;N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1H-indole-3-carboxamide;5-(4-fluorophenyl)-N-[(2S)-2-methylhexyl]-1H-indole-3-carboxamide;hydrochloride?
The IUPAC name of 5-bromo-1H-indole-3-carboxylic acid;5-bromo-N-[(2S)-2-methylhexyl]-1H-indole-3-carboxamide;N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1H-indole-3-carboxamide;5-(4-fluorophenyl)-N-[(2S)-2-methylhexyl]-1H-indole-3-carboxamide;hydrochloride (CID 159316064) is 5-bromo-1H-indole-3-carboxylic acid;5-bromo-N-[(2S)-2-methylhexyl]-1H-indole-3-carboxamide;N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1H-indole-3-carboxamide;5-(4-fluorophenyl)-N-[(2S)-2-methylhexyl]-1H-indole-3-carboxamide;hydrochloride.
What is the SMILES notation for 5-bromo-1H-indole-3-carboxylic acid;5-bromo-N-[(2S)-2-methylhexyl]-1H-indole-3-carboxamide;N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1H-indole-3-carboxamide;5-(4-fluorophenyl)-N-[(2S)-2-methylhexyl]-1H-indole-3-carboxamide;hydrochloride?
The canonical SMILES for 5-bromo-1H-indole-3-carboxylic acid;5-bromo-N-[(2S)-2-methylhexyl]-1H-indole-3-carboxamide;N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1H-indole-3-carboxamide;5-(4-fluorophenyl)-N-[(2S)-2-methylhexyl]-1H-indole-3-carboxamide;hydrochloride is CCCC[C@H](C)CNC(=O)c1c[nH]c2ccc(-c3ccc(F)cc3)cc12.CCCC[C@H](C)CNC(=O)c1c[nH]c2ccc(Br)cc12.Cl.NCCC[C@H](N)CNC(=O)c1c[nH]c2ccc(-c3ccc(F)cc3)cc12.O=C(O)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of 5-bromo-1H-indole-3-carboxylic acid;5-bromo-N-[(2S)-2-methylhexyl]-1H-indole-3-carboxamide;N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1H-indole-3-carboxamide;5-(4-fluorophenyl)-N-[(2S)-2-methylhexyl]-1H-indole-3-carboxamide;hydrochloride?
The InChIKey is JZXCMTVMXOXCPK-DPXNAOTKSA-N. The full InChI is InChI=1S/C22H25FN2O.C20H23FN4O.C16H21BrN2O.C9H6BrNO2.ClH/c1-3-4-5-15(2)13-25-22(26)20-14-24-21-11-8-17(12-19(20)21)16-6-9-18(23)10-7-16;21-15-6-3-13(4-7-15)14-5-8-19-17(10-14)18(12-24-19)20(26)25-11-16(23)2-1-9-22;1-3-4-5-11(2)9-19-16(20)14-10-18-15-7-6-12(17)8-13(14)15;10-5-1-2-8-6(3-5)7(4-11-8)9(12)13;/h6-12,14-15,24H,3-5,13H2,1-2H3,(H,25,26);3-8,10,12,16,24H,1-2,9,11,22-23H2,(H,25,26);6-8,10-11,18H,3-5,9H2,1-2H3,(H,19,20);1-4,11H,(H,12,13);1H/t15-;16-;11-;;/m000../s1.
What are the key properties of 5-bromo-1H-indole-3-carboxylic acid;5-bromo-N-[(2S)-2-methylhexyl]-1H-indole-3-carboxamide;N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1H-indole-3-carboxamide;5-(4-fluorophenyl)-N-[(2S)-2-methylhexyl]-1H-indole-3-carboxamide;hydrochloride?
5-bromo-1H-indole-3-carboxylic acid;5-bromo-N-[(2S)-2-methylhexyl]-1H-indole-3-carboxamide;N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1H-indole-3-carboxamide;5-(4-fluorophenyl)-N-[(2S)-2-methylhexyl]-1H-indole-3-carboxamide;hydrochloride has a molecular weight of 1320.66 g/mol, XLogP of 15.84, 21 rotatable bonds, 10 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-indole-3-carboxylic acid;5-bromo-N-[(2S)-2-methylhexyl]-1H-indole-3-carboxamide;N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-1H-indole-3-carboxamide;5-(4-fluorophenyl)-N-[(2S)-2-methylhexyl]-1H-indole-3-carboxamide;hydrochloride is sourced from PubChem (CID 159316064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).