tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxamide);3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxylic acid;methane;hydrochloride

C86H101ClF4N12O11 — CID 159274192

IUPACtert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxamide);3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxylic acid;methane;hydrochloride
SMILESC.CCCC[C@@H](CNC(=O)c1[nH]c2c(OC)cccc2c1-c1ccc(F)cc1)NC(=O)OC(C)(C)C.COc1cccc2c(-c3ccc(F)cc3)c(C(=O)NC[C@@H](N)CCCN)[nH]c12.COc1cccc2c(-c3ccc(F)cc3)c(C(=O)NC[C@@H](N)CCCN)[nH]c12.COc1cccc2c(-c3ccc(F)cc3)c(C(=O)O)[nH]c12.Cl
InChIInChI=1S/C27H34FN3O4.2C21H25FN4O2.C16H12FNO3.CH4.ClH/c1-6-7-9-19(30-26(33)35-27(2,3)4)16-29-25(32)24-22(17-12-14-18(28)15-13-17)20-10-8-11-21(34-5)23(20)31-24;2*1-28-17-6-2-5-16-18(13-7-9-14(22)10-8-13)20(26-19(16)17)21(27)25-12-15(24)4-3-11-23;1-21-12-4-2-3-11-13(9-5-7-10(17)8-6-9)15(16(19)20)18-14(11)12;;/h8,10-15,19,31H,6-7,9,16H2,1-5H3,(H,29,32)(H,30,33);2*2,5-10,15,26H,3-4,11-12,23-24H2,1H3,(H,25,27);2-8,18H,1H3,(H,19,20);1H4;1H/t19-;2*15-;;;/m000.../s1
InChIKeyNBMCFEAAELGTID-LNPQDTCGSA-N
MW1590.27 g/mol
LogP16.09
Rot. Bonds28

About tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxamide);3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxylic acid;methane;hydrochloride

tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxamide);3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxylic acid;methane;hydrochloride (PubChem CID 159274192) has the molecular formula C86H101ClF4N12O11 and a molecular weight of 1590.27 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxamide);3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxylic acid;methane;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxamide);3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxylic acid;methane;hydrochloride
PubChem CID159274192
Molecular FormulaC86H101ClF4N12O11
Molecular Weight1590.27 g/mol
Exact Mass1588.73
IUPAC Nametert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxamide);3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxylic acid;methane;hydrochloride
SMILESC.CCCC[C@@H](CNC(=O)c1[nH]c2c(OC)cccc2c1-c1ccc(F)cc1)NC(=O)OC(C)(C)C.COc1cccc2c(-c3ccc(F)cc3)c(C(=O)NC[C@@H](N)CCCN)[nH]c12.COc1cccc2c(-c3ccc(F)cc3)c(C(=O)NC[C@@H](N)CCCN)[nH]c12.COc1cccc2c(-c3ccc(F)cc3)c(C(=O)O)[nH]c12.Cl
InChIInChI=1S/C27H34FN3O4.2C21H25FN4O2.C16H12FNO3.CH4.ClH/c1-6-7-9-19(30-26(33)35-27(2,3)4)16-29-25(32)24-22(17-12-14-18(28)15-13-17)20-10-8-11-21(34-5)23(20)31-24;2*1-28-17-6-2-5-16-18(13-7-9-14(22)10-8-13)20(26-19(16)17)21(27)25-12-15(24)4-3-11-23;1-21-12-4-2-3-11-13(9-5-7-10(17)8-6-9)15(16(19)20)18-14(11)12;;/h8,10-15,19,31H,6-7,9,16H2,1-5H3,(H,29,32)(H,30,33);2*2,5-10,15,26H,3-4,11-12,23-24H2,1H3,(H,25,27);2-8,18H,1H3,(H,19,20);1H4;1H/t19-;2*15-;;;/m000.../s1
InChIKeyNBMCFEAAELGTID-LNPQDTCGSA-N
XLogP16.09
TPSA367.09 Ų
H-Bond Donors13
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001590.27
LogP ≤ 516.09
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1014

Analyze tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxamide);3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxylic acid;methane;hydrochloride with MolForge

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Related Compounds

(2S)-2-[[4-[[(2S)-2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid
CID 162672081
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[3-[6-(diaminomethylideneamino)hexyl]-7-[5-(diaminomethylideneamino)pentoxy]-1H-indole-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
CID 44274347
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[3-(6-aminohexyl)-7-(5-aminopentoxy)-1H-indole-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
CID 44274348
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[3-[6-(diaminomethylideneamino)hexyl]-7-[5-(diaminomethylideneamino)pentoxy]-1H-indole-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
CID 44274486
(2S)-2-[[4-[[(2S)-2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid
CID 162652136
(2S)-2-[[4-[[(2S)-2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid
CID 162654695
(2S)-2-[[4-[[(2S)-2-[[4-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid
CID 162659881
(2S)-2-[[4-[[(2S)-2-[[4-[2-[2-[2-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid
CID 162662856
(2S)-2-[[4-[[(2S)-2-[[4-[2-[2-[[4-[[(1S)-2-[4-[[(1S)-1-carboxy-3-methyl-butyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-4-oxo-butanoyl]amino]ethoxy]ethylamino]-4-oxo-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methyl-pentanoic acid
CID 162669729
(2S)-2-[[4-[[(2S)-2-[[4-[4-[2-[[4-[[(1S)-2-[4-[[(1S)-1-carboxy-3-methyl-butyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-4-oxo-butanoyl]amino]ethoxy]butylamino]-4-oxo-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methyl-pentanoic acid
CID 163201779
(2S)-2-[[4-[[(2S)-2-[[4-[8-[2-[[4-[[(1S)-2-[4-[[(1S)-1-carboxy-3-methyl-butyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-4-oxo-butanoyl]amino]ethoxy]octylamino]-4-oxo-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methyl-pentanoic acid
CID 163201786
(2S)-2-[[4-[[(2S)-2-[[4-[2-[[[4-[[(1S)-2-[4-[[(1S)-1-carboxy-3-methyl-butyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-4-oxo-butanoyl]amino]methoxy]ethylamino]-4-oxo-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methyl-pentanoic acid
CID 163201795

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxamide);3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxylic acid;methane;hydrochloride?
The IUPAC name of tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxamide);3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxylic acid;methane;hydrochloride (CID 159274192) is tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxamide);3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxylic acid;methane;hydrochloride.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxamide);3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxylic acid;methane;hydrochloride?
The canonical SMILES for tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxamide);3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxylic acid;methane;hydrochloride is C.CCCC[C@@H](CNC(=O)c1[nH]c2c(OC)cccc2c1-c1ccc(F)cc1)NC(=O)OC(C)(C)C.COc1cccc2c(-c3ccc(F)cc3)c(C(=O)NC[C@@H](N)CCCN)[nH]c12.COc1cccc2c(-c3ccc(F)cc3)c(C(=O)NC[C@@H](N)CCCN)[nH]c12.COc1cccc2c(-c3ccc(F)cc3)c(C(=O)O)[nH]c12.Cl.
What is the InChIKey of tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxamide);3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxylic acid;methane;hydrochloride?
The InChIKey is NBMCFEAAELGTID-LNPQDTCGSA-N. The full InChI is InChI=1S/C27H34FN3O4.2C21H25FN4O2.C16H12FNO3.CH4.ClH/c1-6-7-9-19(30-26(33)35-27(2,3)4)16-29-25(32)24-22(17-12-14-18(28)15-13-17)20-10-8-11-21(34-5)23(20)31-24;2*1-28-17-6-2-5-16-18(13-7-9-14(22)10-8-13)20(26-19(16)17)21(27)25-12-15(24)4-3-11-23;1-21-12-4-2-3-11-13(9-5-7-10(17)8-6-9)15(16(19)20)18-14(11)12;;/h8,10-15,19,31H,6-7,9,16H2,1-5H3,(H,29,32)(H,30,33);2*2,5-10,15,26H,3-4,11-12,23-24H2,1H3,(H,25,27);2-8,18H,1H3,(H,19,20);1H4;1H/t19-;2*15-;;;/m000.../s1.
What are the key properties of tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxamide);3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxylic acid;methane;hydrochloride?
tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxamide);3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxylic acid;methane;hydrochloride has a molecular weight of 1590.27 g/mol, XLogP of 16.09, 28 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxamide);3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carboxylic acid;methane;hydrochloride is sourced from PubChem (CID 159274192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).