6-[[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxylic acid

C24H18F4N2O2S — CID 142756817

IUPAC6-[[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2cc(CNCc3c(F)cccc3C(F)(F)F)ccc2c1Sc1ccccc1
InChIInChI=1S/C24H18F4N2O2S/c25-19-8-4-7-18(24(26,27)28)17(19)13-29-12-14-9-10-16-20(11-14)30-21(23(31)32)22(16)33-15-5-2-1-3-6-15/h1-11,29-30H,12-13H2,(H,31,32)
InChIKeyNOUXSSPHKDTDLH-UHFFFAOYSA-N
MW474.48 g/mol
LogP6.47
Rot. Bonds7

About 6-[[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxylic acid

6-[[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxylic acid (PubChem CID 142756817) has the molecular formula C24H18F4N2O2S and a molecular weight of 474.48 g/mol. Its IUPAC name is 6-[[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name6-[[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxylic acid
PubChem CID142756817
Molecular FormulaC24H18F4N2O2S
Molecular Weight474.48 g/mol
Exact Mass474.10
IUPAC Name6-[[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2cc(CNCc3c(F)cccc3C(F)(F)F)ccc2c1Sc1ccccc1
InChIInChI=1S/C24H18F4N2O2S/c25-19-8-4-7-18(24(26,27)28)17(19)13-29-12-14-9-10-16-20(11-14)30-21(23(31)32)22(16)33-15-5-2-1-3-6-15/h1-11,29-30H,12-13H2,(H,31,32)
InChIKeyNOUXSSPHKDTDLH-UHFFFAOYSA-N
XLogP6.47
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.48
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 6-[[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[[(10-chloroanthracen-9-yl)methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxylic acid
CID 142756815
6-[[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide
CID 11719813
6-[[(3-methoxyphenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide
CID 11690230
6-methyl-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-2-carboxylic acid
CID 71625868
3-phenylsulfanyl-5-(propylaminomethyl)-1H-indole-2-carboxamide;hydrochloride
CID 76850758
[6-[[(4-bromophenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate
CID 67174270
N-benzyl-6-methyl-3-phenylsulfanyl-1H-indole-2-carboxamide
CID 22513772
6-methoxy-N-[(4-methoxyphenyl)methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide
CID 22513808
3-(3,4-dichlorophenyl)sulfanyl-6-ethyl-1H-indole-2-carboxylic acid
CID 71625515
5-(morpholin-4-ylmethyl)-3-phenylsulfanyl-1H-indole-2-carboxylic acid
CID 142756822
6-[[3-(4-hydroxy-3-methoxyphenyl)prop-2-enylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide
CID 67095762
[6-[[(2-methoxyphenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate
CID 67174571

Frequently Asked Questions

What is the IUPAC name of 6-[[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxylic acid?
The IUPAC name of 6-[[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxylic acid (CID 142756817) is 6-[[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 6-[[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 6-[[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2cc(CNCc3c(F)cccc3C(F)(F)F)ccc2c1Sc1ccccc1.
What is the InChIKey of 6-[[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxylic acid?
The InChIKey is NOUXSSPHKDTDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N2O2S/c25-19-8-4-7-18(24(26,27)28)17(19)13-29-12-14-9-10-16-20(11-14)30-21(23(31)32)22(16)33-15-5-2-1-3-6-15/h1-11,29-30H,12-13H2,(H,31,32).
What are the key properties of 6-[[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxylic acid?
6-[[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxylic acid has a molecular weight of 474.48 g/mol, XLogP of 6.47, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 142756817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).