(3R)-2-(4-phenoxyphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

C24H20N2O5S — CID 10765874

IUPAC(3R)-2-(4-phenoxyphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2c([nH]c3ccccc23)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H20N2O5S/c27-24(28)23-14-20-19-8-4-5-9-21(19)25-22(20)15-26(23)32(29,30)18-12-10-17(11-13-18)31-16-6-2-1-3-7-16/h1-13,23,25H,14-15H2,(H,27,28)/t23-/m1/s1
InChIKeyYDDLGJKZEJWWDF-HSZRJFAPSA-N
MW448.50 g/mol
LogP4.16
Rot. Bonds5

About (3R)-2-(4-phenoxyphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

(3R)-2-(4-phenoxyphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 10765874) has the molecular formula C24H20N2O5S and a molecular weight of 448.50 g/mol. Its IUPAC name is (3R)-2-(4-phenoxyphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-(4-phenoxyphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
PubChem CID10765874
Molecular FormulaC24H20N2O5S
Molecular Weight448.50 g/mol
Exact Mass448.11
IUPAC Name(3R)-2-(4-phenoxyphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2c([nH]c3ccccc23)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H20N2O5S/c27-24(28)23-14-20-19-8-4-5-9-21(19)25-22(20)15-26(23)32(29,30)18-12-10-17(11-13-18)31-16-6-2-1-3-7-16/h1-13,23,25H,14-15H2,(H,27,28)/t23-/m1/s1
InChIKeyYDDLGJKZEJWWDF-HSZRJFAPSA-N
XLogP4.16
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.16
H-Bond Donors ≤ 52
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 (3R)-2-(4-phenoxyphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of (3R)-2-(4-phenoxyphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (CID 10765874) is (3R)-2-(4-phenoxyphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for (3R)-2-(4-phenoxyphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for (3R)-2-(4-phenoxyphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is O=C(O)[C@H]1Cc2c([nH]c3ccccc23)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (3R)-2-(4-phenoxyphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is YDDLGJKZEJWWDF-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H20N2O5S/c27-24(28)23-14-20-19-8-4-5-9-21(19)25-22(20)15-26(23)32(29,30)18-12-10-17(11-13-18)31-16-6-2-1-3-7-16/h1-13,23,25H,14-15H2,(H,27,28)/t23-/m1/s1.
What are the key properties of (3R)-2-(4-phenoxyphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
(3R)-2-(4-phenoxyphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 448.50 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(4-phenoxyphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 10765874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).