2-(4-phenylphenyl)sulfonyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-1-carboxylic acid

C24H22N2O4S — CID 70840093

IUPAC2-(4-phenylphenyl)sulfonyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-1-carboxylic acid
SMILESO=C(O)C1C2=C(CCN1S(=O)(=O)c1ccc(-c3ccccc3)cc1)C1C=CC=CC1N2
InChIInChI=1S/C24H22N2O4S/c27-24(28)23-22-20(19-8-4-5-9-21(19)25-22)14-15-26(23)31(29,30)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-13,19,21,23,25H,14-15H2,(H,27,28)
InChIKeyRBJVYYJJADSZJI-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.17
Rot. Bonds4

About 2-(4-phenylphenyl)sulfonyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-1-carboxylic acid

2-(4-phenylphenyl)sulfonyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-1-carboxylic acid (PubChem CID 70840093) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-(4-phenylphenyl)sulfonyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-phenylphenyl)sulfonyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-1-carboxylic acid
PubChem CID70840093
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Name2-(4-phenylphenyl)sulfonyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-1-carboxylic acid
SMILESO=C(O)C1C2=C(CCN1S(=O)(=O)c1ccc(-c3ccccc3)cc1)C1C=CC=CC1N2
InChIInChI=1S/C24H22N2O4S/c27-24(28)23-22-20(19-8-4-5-9-21(19)25-22)14-15-26(23)31(29,30)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-13,19,21,23,25H,14-15H2,(H,27,28)
InChIKeyRBJVYYJJADSZJI-UHFFFAOYSA-N
XLogP3.17
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(4-phenylphenyl)sulfonyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-1-carboxylic acid with MolForge

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Related Compounds

2-(4-tert-butylphenyl)sulfonyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-1-carboxylic acid
CID 70840157
1-(4-phenylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 23381612
N-hydroxy-2-(4-phenylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxamide
CID 25118880
1-(4-phenylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 69368579
1-[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]ethanone
CID 146615097
(2S)-1-naphthalen-2-ylsulfonyl-3-oxopyrrolidine-2-carboxylic acid
CID 70400393
2-(4-tert-butylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
CID 25118876
1-(4-phenylphenyl)sulfonylpyrrolidine-3-thiol
CID 18440981
2-[4-(4-chlorophenyl)phenyl]sulfonyl-5-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 58955018
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
(4R)-N-hydroxy-1,1-dioxo-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-4-carboxamide
CID 57384091
2-[4-(4-phenylphenyl)sulfonylmorpholin-3-yl]acetic acid
CID 56882504

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylphenyl)sulfonyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-1-carboxylic acid?
The IUPAC name of 2-(4-phenylphenyl)sulfonyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-1-carboxylic acid (CID 70840093) is 2-(4-phenylphenyl)sulfonyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-1-carboxylic acid.
What is the SMILES notation for 2-(4-phenylphenyl)sulfonyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-1-carboxylic acid?
The canonical SMILES for 2-(4-phenylphenyl)sulfonyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-1-carboxylic acid is O=C(O)C1C2=C(CCN1S(=O)(=O)c1ccc(-c3ccccc3)cc1)C1C=CC=CC1N2.
What is the InChIKey of 2-(4-phenylphenyl)sulfonyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-1-carboxylic acid?
The InChIKey is RBJVYYJJADSZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S/c27-24(28)23-22-20(19-8-4-5-9-21(19)25-22)14-15-26(23)31(29,30)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-13,19,21,23,25H,14-15H2,(H,27,28).
What are the key properties of 2-(4-phenylphenyl)sulfonyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-1-carboxylic acid?
2-(4-phenylphenyl)sulfonyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-1-carboxylic acid has a molecular weight of 434.52 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylphenyl)sulfonyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-1-carboxylic acid is sourced from PubChem (CID 70840093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).