2-[10-[(4-methylsulfinylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-6-yl]acetic acid

C22H23NO3S — CID 138658867

IUPAC2-[10-[(4-methylsulfinylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-6-yl]acetic acid
SMILESCS(=O)c1ccc(Cc2c3n(c4ccccc24)C(CC(=O)O)CCC3)cc1
InChIInChI=1S/C22H23NO3S/c1-27(26)17-11-9-15(10-12-17)13-19-18-6-2-3-7-20(18)23-16(14-22(24)25)5-4-8-21(19)23/h2-3,6-7,9-12,16H,4-5,8,13-14H2,1H3,(H,24,25)
InChIKeyPASUQUDQQBZDQL-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.32
Rot. Bonds5

About 2-[10-[(4-methylsulfinylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-6-yl]acetic acid

2-[10-[(4-methylsulfinylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-6-yl]acetic acid (PubChem CID 138658867) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-[10-[(4-methylsulfinylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[10-[(4-methylsulfinylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-6-yl]acetic acid
PubChem CID138658867
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Name2-[10-[(4-methylsulfinylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-6-yl]acetic acid
SMILESCS(=O)c1ccc(Cc2c3n(c4ccccc24)C(CC(=O)O)CCC3)cc1
InChIInChI=1S/C22H23NO3S/c1-27(26)17-11-9-15(10-12-17)13-19-18-6-2-3-7-20(18)23-16(14-22(24)25)5-4-8-21(19)23/h2-3,6-7,9-12,16H,4-5,8,13-14H2,1H3,(H,24,25)
InChIKeyPASUQUDQQBZDQL-UHFFFAOYSA-N
XLogP4.32
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[10-[(4-methylsulfinylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-6-yl]acetic 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-[10-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-6-yl]acetic acid
CID 138658795
2-[10-[(4-methylsulfonylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]acetic acid
CID 138659035
[(2S)-2-benzylpiperidin-1-yl]-[4-[(R)-methylsulfinyl]phenyl]methanone
CID 95637474
(4R)-9-methyl-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid
CID 129405918
2-[1-[4-(naphthalen-2-ylmethyl)phenyl]pyrrolidin-2-yl]acetic acid
CID 51348596
2-(3-ethyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)acetic acid
CID 83883889
2-[1-(4-methylphthalazin-1-yl)piperidin-2-yl]acetic acid
CID 61009168
2-[1-(2-hydroxy-2-phenylpropyl)piperidin-2-yl]acetic acid
CID 62373379
ethane;1-(9-ethyl-1,2,3,4-tetrahydrocarbazol-4-yl)ethanone
CID 91537262
1-phenyl-2-(9-phenyl-1,2,3,4-tetrahydrocarbazol-4-yl)ethanone
CID 139249120
2-[(2R)-1-[methyl(2-phenylethyl)sulfamoyl]pyrrolidin-2-yl]acetic acid
CID 166267257
3-carbazol-9-ylcyclohexane-1,2-diol
CID 123529337

Frequently Asked Questions

What is the IUPAC name of 2-[10-[(4-methylsulfinylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-6-yl]acetic acid?
The IUPAC name of 2-[10-[(4-methylsulfinylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-6-yl]acetic acid (CID 138658867) is 2-[10-[(4-methylsulfinylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-6-yl]acetic acid.
What is the SMILES notation for 2-[10-[(4-methylsulfinylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-6-yl]acetic acid?
The canonical SMILES for 2-[10-[(4-methylsulfinylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-6-yl]acetic acid is CS(=O)c1ccc(Cc2c3n(c4ccccc24)C(CC(=O)O)CCC3)cc1.
What is the InChIKey of 2-[10-[(4-methylsulfinylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-6-yl]acetic acid?
The InChIKey is PASUQUDQQBZDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S/c1-27(26)17-11-9-15(10-12-17)13-19-18-6-2-3-7-20(18)23-16(14-22(24)25)5-4-8-21(19)23/h2-3,6-7,9-12,16H,4-5,8,13-14H2,1H3,(H,24,25).
What are the key properties of 2-[10-[(4-methylsulfinylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-6-yl]acetic acid?
2-[10-[(4-methylsulfinylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-6-yl]acetic acid has a molecular weight of 381.50 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-[(4-methylsulfinylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-6-yl]acetic acid is sourced from PubChem (CID 138658867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).