4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)indol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid;ethane;sulfane

C33H37F3N2O3S — CID 157295049

IUPAC4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)indol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid;ethane;sulfane
SMILESCC.Cc1ccc(-c2cc3ccccc3n2[C@H](C(=O)Nc2ccc(C(=O)O)cc2C(F)(F)F)C2CCCCC2)cc1.S
InChIInChI=1S/C31H29F3N2O3.C2H6.H2S/c1-19-11-13-20(14-12-19)27-18-22-9-5-6-10-26(22)36(27)28(21-7-3-2-4-8-21)29(37)35-25-16-15-23(30(38)39)17-24(25)31(32,33)34;1-2;/h5-6,9-18,21,28H,2-4,7-8H2,1H3,(H,35,37)(H,38,39);1-2H3;1H2/t28-;;/m0../s1
InChIKeyBBGFAPFVBPVNRX-ZXVJYWQYSA-N
MW598.73 g/mol
LogP9.23
Rot. Bonds6

About 4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)indol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid;ethane;sulfane

4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)indol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid;ethane;sulfane (PubChem CID 157295049) has the molecular formula C33H37F3N2O3S and a molecular weight of 598.73 g/mol. Its IUPAC name is 4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)indol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid;ethane;sulfane.

Molecular Properties

Compound Name4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)indol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid;ethane;sulfane
PubChem CID157295049
Molecular FormulaC33H37F3N2O3S
Molecular Weight598.73 g/mol
Exact Mass598.25
IUPAC Name4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)indol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid;ethane;sulfane
SMILESCC.Cc1ccc(-c2cc3ccccc3n2[C@H](C(=O)Nc2ccc(C(=O)O)cc2C(F)(F)F)C2CCCCC2)cc1.S
InChIInChI=1S/C31H29F3N2O3.C2H6.H2S/c1-19-11-13-20(14-12-19)27-18-22-9-5-6-10-26(22)36(27)28(21-7-3-2-4-8-21)29(37)35-25-16-15-23(30(38)39)17-24(25)31(32,33)34;1-2;/h5-6,9-18,21,28H,2-4,7-8H2,1H3,(H,35,37)(H,38,39);1-2H3;1H2/t28-;;/m0../s1
InChIKeyBBGFAPFVBPVNRX-ZXVJYWQYSA-N
XLogP9.23
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.73
LogP ≤ 59.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-2,3-dimethyl-1H-indole-5-carboxylic acid
CID 563822
4'-[(2,3-Dimethyl-5-{[(1s)-1-(4-Nitrophenyl)ethyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 53239854
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-(3-fluoro-phenyl)-1H-indole-6-carboxylic acid
CID 5275448
4'-[(2,3-Dimethyl-5-{[(1s)-1-Phenylpropyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 44543661
4'-[(2,3-Dimethyl-5-{[(1r)-1-(4-Nitrophenyl)ethyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 46846227
4''-((2,3-dimethyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233002
4'-((5-(benzylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233003
2-[4-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074285
(R)-4'-((2,3-dimethyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074396
2-[4-[[5-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074744
(R)-4'-((5-(1-(4-fluorophenyl)ethylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074929
4'-((5-(benzhydrylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71075168

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)indol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid;ethane;sulfane?
The IUPAC name of 4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)indol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid;ethane;sulfane (CID 157295049) is 4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)indol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid;ethane;sulfane.
What is the SMILES notation for 4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)indol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid;ethane;sulfane?
The canonical SMILES for 4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)indol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid;ethane;sulfane is CC.Cc1ccc(-c2cc3ccccc3n2[C@H](C(=O)Nc2ccc(C(=O)O)cc2C(F)(F)F)C2CCCCC2)cc1.S.
What is the InChIKey of 4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)indol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid;ethane;sulfane?
The InChIKey is BBGFAPFVBPVNRX-ZXVJYWQYSA-N. The full InChI is InChI=1S/C31H29F3N2O3.C2H6.H2S/c1-19-11-13-20(14-12-19)27-18-22-9-5-6-10-26(22)36(27)28(21-7-3-2-4-8-21)29(37)35-25-16-15-23(30(38)39)17-24(25)31(32,33)34;1-2;/h5-6,9-18,21,28H,2-4,7-8H2,1H3,(H,35,37)(H,38,39);1-2H3;1H2/t28-;;/m0../s1.
What are the key properties of 4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)indol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid;ethane;sulfane?
4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)indol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid;ethane;sulfane has a molecular weight of 598.73 g/mol, XLogP of 9.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)indol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid;ethane;sulfane is sourced from PubChem (CID 157295049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).