1-[2-[bis(methylsulfonyl)amino]-2-oxoethyl]-3-cyclohexyl-2-(3-fluoro-4-hydroxyphenyl)indole-6-carboxylic acid

C25H27FN2O8S2 — CID 69452293

IUPAC1-[2-[bis(methylsulfonyl)amino]-2-oxoethyl]-3-cyclohexyl-2-(3-fluoro-4-hydroxyphenyl)indole-6-carboxylic acid
SMILESCS(=O)(=O)N(C(=O)Cn1c(-c2ccc(O)c(F)c2)c(C2CCCCC2)c2ccc(C(=O)O)cc21)S(C)(=O)=O
InChIInChI=1S/C25H27FN2O8S2/c1-37(33,34)28(38(2,35)36)22(30)14-27-20-13-17(25(31)32)8-10-18(20)23(15-6-4-3-5-7-15)24(27)16-9-11-21(29)19(26)12-16/h8-13,15,29H,3-7,14H2,1-2H3,(H,31,32)
InChIKeyRDVOGYKMOPZKDQ-UHFFFAOYSA-N
MW566.63 g/mol
LogP3.65
Rot. Bonds7

About 1-[2-[bis(methylsulfonyl)amino]-2-oxoethyl]-3-cyclohexyl-2-(3-fluoro-4-hydroxyphenyl)indole-6-carboxylic acid

1-[2-[bis(methylsulfonyl)amino]-2-oxoethyl]-3-cyclohexyl-2-(3-fluoro-4-hydroxyphenyl)indole-6-carboxylic acid (PubChem CID 69452293) has the molecular formula C25H27FN2O8S2 and a molecular weight of 566.63 g/mol. Its IUPAC name is 1-[2-[bis(methylsulfonyl)amino]-2-oxoethyl]-3-cyclohexyl-2-(3-fluoro-4-hydroxyphenyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name1-[2-[bis(methylsulfonyl)amino]-2-oxoethyl]-3-cyclohexyl-2-(3-fluoro-4-hydroxyphenyl)indole-6-carboxylic acid
PubChem CID69452293
Molecular FormulaC25H27FN2O8S2
Molecular Weight566.63 g/mol
Exact Mass566.12
IUPAC Name1-[2-[bis(methylsulfonyl)amino]-2-oxoethyl]-3-cyclohexyl-2-(3-fluoro-4-hydroxyphenyl)indole-6-carboxylic acid
SMILESCS(=O)(=O)N(C(=O)Cn1c(-c2ccc(O)c(F)c2)c(C2CCCCC2)c2ccc(C(=O)O)cc21)S(C)(=O)=O
InChIInChI=1S/C25H27FN2O8S2/c1-37(33,34)28(38(2,35)36)22(30)14-27-20-13-17(25(31)32)8-10-18(20)23(15-6-4-3-5-7-15)24(27)16-9-11-21(29)19(26)12-16/h8-13,15,29H,3-7,14H2,1-2H3,(H,31,32)
InChIKeyRDVOGYKMOPZKDQ-UHFFFAOYSA-N
XLogP3.65
TPSA151.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.63
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2-[bis(methylsulfonyl)amino]-2-oxoethyl]-3-cyclohexyl-2-(3-fluoro-4-hydroxyphenyl)indole-6-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

3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-(3-fluoro-phenyl)-1H-indole-6-carboxylic acid
CID 5275448
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-p-tolyl-1H-indole-6-carboxylic acid
CID 5275449
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-(4-methoxy-phenyl)-1H-indole-6-carboxylic acid
CID 5275450
1,2,3,4-Tetrahydropyrido[3,4-b]indole 15
CID 6539930
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-phenyl-1H-indole-6-carboxylic acid
CID 5275444
2-(4-Benzyloxy-phenyl)-3-cyclohexyl-1-dimethylcarbamoylmethyl-1H-indole-6-carboxylic acid
CID 5275451
3-Cyclohexyl-1-[2-[4-(diethylamino)-1-piperidyl]-2-oxo-ethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid
CID 6480933
1,2,3,4-Tetrahydro pyrido[3,4-b]indole 24
CID 6539939
3-Cyclohexyl-1-[2-(methanesulfonamido)-2-oxo-ethyl]-2-phenyl-indole-6-carboxylic acid
CID 5275442
3-Cyclohexyl-1-[(dimethylcarbamoylmethyl-methyl-carbamoyl)-methyl]-2-phenyl-1H-indole-6-carboxylic acid
CID 6480887
1H-Indole-6-carboxylic acid, 3-cyclohexyl-1-[2-(1,1-dioxido-4-thiomorpholinyl)-2-oxoethyl]-2-phenyl-
CID 6480888
3-Cyclohexyl-1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxo-ethyl]-2-phenyl-indole-6-carboxylic acid
CID 6480889

Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis(methylsulfonyl)amino]-2-oxoethyl]-3-cyclohexyl-2-(3-fluoro-4-hydroxyphenyl)indole-6-carboxylic acid?
The IUPAC name of 1-[2-[bis(methylsulfonyl)amino]-2-oxoethyl]-3-cyclohexyl-2-(3-fluoro-4-hydroxyphenyl)indole-6-carboxylic acid (CID 69452293) is 1-[2-[bis(methylsulfonyl)amino]-2-oxoethyl]-3-cyclohexyl-2-(3-fluoro-4-hydroxyphenyl)indole-6-carboxylic acid.
What is the SMILES notation for 1-[2-[bis(methylsulfonyl)amino]-2-oxoethyl]-3-cyclohexyl-2-(3-fluoro-4-hydroxyphenyl)indole-6-carboxylic acid?
The canonical SMILES for 1-[2-[bis(methylsulfonyl)amino]-2-oxoethyl]-3-cyclohexyl-2-(3-fluoro-4-hydroxyphenyl)indole-6-carboxylic acid is CS(=O)(=O)N(C(=O)Cn1c(-c2ccc(O)c(F)c2)c(C2CCCCC2)c2ccc(C(=O)O)cc21)S(C)(=O)=O.
What is the InChIKey of 1-[2-[bis(methylsulfonyl)amino]-2-oxoethyl]-3-cyclohexyl-2-(3-fluoro-4-hydroxyphenyl)indole-6-carboxylic acid?
The InChIKey is RDVOGYKMOPZKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O8S2/c1-37(33,34)28(38(2,35)36)22(30)14-27-20-13-17(25(31)32)8-10-18(20)23(15-6-4-3-5-7-15)24(27)16-9-11-21(29)19(26)12-16/h8-13,15,29H,3-7,14H2,1-2H3,(H,31,32).
What are the key properties of 1-[2-[bis(methylsulfonyl)amino]-2-oxoethyl]-3-cyclohexyl-2-(3-fluoro-4-hydroxyphenyl)indole-6-carboxylic acid?
1-[2-[bis(methylsulfonyl)amino]-2-oxoethyl]-3-cyclohexyl-2-(3-fluoro-4-hydroxyphenyl)indole-6-carboxylic acid has a molecular weight of 566.63 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis(methylsulfonyl)amino]-2-oxoethyl]-3-cyclohexyl-2-(3-fluoro-4-hydroxyphenyl)indole-6-carboxylic acid is sourced from PubChem (CID 69452293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).