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

C22H23NO4S — CID 138659035

IUPAC2-[10-[(4-methylsulfonylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]acetic acid
SMILESCS(=O)(=O)c1ccc(Cc2c3n(c4ccccc24)CC(CC(=O)O)CC3)cc1
InChIInChI=1S/C22H23NO4S/c1-28(26,27)17-9-6-15(7-10-17)12-19-18-4-2-3-5-20(18)23-14-16(13-22(24)25)8-11-21(19)23/h2-7,9-10,16H,8,11-14H2,1H3,(H,24,25)
InChIKeyRJAYQGYIJQPLQO-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.67
Rot. Bonds5

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

2-[10-[(4-methylsulfonylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]acetic acid (PubChem CID 138659035) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[10-[(4-methylsulfonylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]acetic acid.

Molecular Properties

Compound Name2-[10-[(4-methylsulfonylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]acetic acid
PubChem CID138659035
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Name2-[10-[(4-methylsulfonylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]acetic acid
SMILESCS(=O)(=O)c1ccc(Cc2c3n(c4ccccc24)CC(CC(=O)O)CC3)cc1
InChIInChI=1S/C22H23NO4S/c1-28(26,27)17-9-6-15(7-10-17)12-19-18-4-2-3-5-20(18)23-14-16(13-22(24)25)8-11-21(19)23/h2-7,9-10,16H,8,11-14H2,1H3,(H,24,25)
InChIKeyRJAYQGYIJQPLQO-UHFFFAOYSA-N
XLogP3.67
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[10-[(4-methylsulfonylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]acetic acid?
The IUPAC name of 2-[10-[(4-methylsulfonylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]acetic acid (CID 138659035) is 2-[10-[(4-methylsulfonylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]acetic acid.
What is the SMILES notation for 2-[10-[(4-methylsulfonylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]acetic acid?
The canonical SMILES for 2-[10-[(4-methylsulfonylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]acetic acid is CS(=O)(=O)c1ccc(Cc2c3n(c4ccccc24)CC(CC(=O)O)CC3)cc1.
What is the InChIKey of 2-[10-[(4-methylsulfonylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]acetic acid?
The InChIKey is RJAYQGYIJQPLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-28(26,27)17-9-6-15(7-10-17)12-19-18-4-2-3-5-20(18)23-14-16(13-22(24)25)8-11-21(19)23/h2-7,9-10,16H,8,11-14H2,1H3,(H,24,25).
What are the key properties of 2-[10-[(4-methylsulfonylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]acetic acid?
2-[10-[(4-methylsulfonylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]acetic acid has a molecular weight of 397.50 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-[(4-methylsulfonylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]acetic acid is sourced from PubChem (CID 138659035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).