2-[2-[5-(2-carboxypropan-2-ylsulfanyl)-1H-indol-2-yl]-4-pyridinyl]-2-methylpropanoic acid

C21H22N2O4S — CID 172609454

IUPAC2-[2-[5-(2-carboxypropan-2-ylsulfanyl)-1H-indol-2-yl]-4-pyridinyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1ccc2[nH]c(-c3cc(C(C)(C)C(=O)O)ccn3)cc2c1)C(=O)O
InChIInChI=1S/C21H22N2O4S/c1-20(2,18(24)25)13-7-8-22-16(11-13)17-10-12-9-14(5-6-15(12)23-17)28-21(3,4)19(26)27/h5-11,23H,1-4H3,(H,24,25)(H,26,27)
InChIKeyNHWGIZWYMSFLLO-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.55
Rot. Bonds6

About 2-[2-[5-(2-carboxypropan-2-ylsulfanyl)-1H-indol-2-yl]-4-pyridinyl]-2-methylpropanoic acid

2-[2-[5-(2-carboxypropan-2-ylsulfanyl)-1H-indol-2-yl]-4-pyridinyl]-2-methylpropanoic acid (PubChem CID 172609454) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-[2-[5-(2-carboxypropan-2-ylsulfanyl)-1H-indol-2-yl]-4-pyridinyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-[5-(2-carboxypropan-2-ylsulfanyl)-1H-indol-2-yl]-4-pyridinyl]-2-methylpropanoic acid
PubChem CID172609454
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name2-[2-[5-(2-carboxypropan-2-ylsulfanyl)-1H-indol-2-yl]-4-pyridinyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1ccc2[nH]c(-c3cc(C(C)(C)C(=O)O)ccn3)cc2c1)C(=O)O
InChIInChI=1S/C21H22N2O4S/c1-20(2,18(24)25)13-7-8-22-16(11-13)17-10-12-9-14(5-6-15(12)23-17)28-21(3,4)19(26)27/h5-11,23H,1-4H3,(H,24,25)(H,26,27)
InChIKeyNHWGIZWYMSFLLO-UHFFFAOYSA-N
XLogP4.55
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[2-[5-(2-carboxypropan-2-ylsulfanyl)-1H-indol-2-yl]-4-pyridinyl]-2-methylpropanoic 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

2-[[2-(4-tert-butyl-2-pyridinyl)-4-cyano-1H-indol-5-yl]sulfanyl]-2-methylpropanoic acid
CID 172609195
2-[[2-[3-(1-cyanocyclopropyl)phenyl]-1H-indol-5-yl]sulfanyl]-2-methylpropanoic acid
CID 172609386
1-[[2-[4-(trifluoromethyl)-2-pyridinyl]-1H-indol-5-yl]methyl]cyclopropane-1-carboxylic acid
CID 172609091
2-(5-bromo-1H-indol-2-yl)pyridine-4-carboxylic acid
CID 115113961
2-(4-tert-butyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 172609173
ethyl 2-[[2-[4-(2-cyanopropan-2-yl)-2-pyridinyl]-1H-indol-5-yl]sulfanyl]-4-hydroxysulfanyloxybutanoate
CID 172609198
3-[2-(6-tert-butylpyrimidin-4-yl)-1H-indol-5-yl]-3,3-difluoro-2,2-dimethylpropanoic acid
CID 172609370
1-[[2-[4-(trifluoromethyl)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]methyl]cyclopropane-1-carboxylic acid
CID 172609041
2-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
CID 81230452
3-[2-(6-tert-butylpyrimidin-4-yl)-1H-indol-5-yl]-2,2-dimethylpropanoic acid
CID 172609003
sodium;hydride;2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carboxylic acid
CID 173149999
2-(6-fluoro-1H-indol-2-yl)pyridine-4-carboxylic acid
CID 115113883

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(2-carboxypropan-2-ylsulfanyl)-1H-indol-2-yl]-4-pyridinyl]-2-methylpropanoic acid?
The IUPAC name of 2-[2-[5-(2-carboxypropan-2-ylsulfanyl)-1H-indol-2-yl]-4-pyridinyl]-2-methylpropanoic acid (CID 172609454) is 2-[2-[5-(2-carboxypropan-2-ylsulfanyl)-1H-indol-2-yl]-4-pyridinyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-[5-(2-carboxypropan-2-ylsulfanyl)-1H-indol-2-yl]-4-pyridinyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-[5-(2-carboxypropan-2-ylsulfanyl)-1H-indol-2-yl]-4-pyridinyl]-2-methylpropanoic acid is CC(C)(Sc1ccc2[nH]c(-c3cc(C(C)(C)C(=O)O)ccn3)cc2c1)C(=O)O.
What is the InChIKey of 2-[2-[5-(2-carboxypropan-2-ylsulfanyl)-1H-indol-2-yl]-4-pyridinyl]-2-methylpropanoic acid?
The InChIKey is NHWGIZWYMSFLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-20(2,18(24)25)13-7-8-22-16(11-13)17-10-12-9-14(5-6-15(12)23-17)28-21(3,4)19(26)27/h5-11,23H,1-4H3,(H,24,25)(H,26,27).
What are the key properties of 2-[2-[5-(2-carboxypropan-2-ylsulfanyl)-1H-indol-2-yl]-4-pyridinyl]-2-methylpropanoic acid?
2-[2-[5-(2-carboxypropan-2-ylsulfanyl)-1H-indol-2-yl]-4-pyridinyl]-2-methylpropanoic acid has a molecular weight of 398.48 g/mol, XLogP of 4.55, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(2-carboxypropan-2-ylsulfanyl)-1H-indol-2-yl]-4-pyridinyl]-2-methylpropanoic acid is sourced from PubChem (CID 172609454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).