(4-hydroxyphenyl)-[9-[(4-methylsulfonylphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone

C26H24N2O4S — CID 6539929

IUPAC(4-hydroxyphenyl)-[9-[(4-methylsulfonylphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone
SMILESCS(=O)(=O)c1ccc(Cn2c3c(c4ccccc42)CCN(C(=O)c2ccc(O)cc2)C3)cc1
InChIInChI=1S/C26H24N2O4S/c1-33(31,32)21-12-6-18(7-13-21)16-28-24-5-3-2-4-22(24)23-14-15-27(17-25(23)28)26(30)19-8-10-20(29)11-9-19/h2-13,29H,14-17H2,1H3
InChIKeyZVKZXXKLGAUUAV-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.00
Rot. Bonds4

About (4-hydroxyphenyl)-[9-[(4-methylsulfonylphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone

(4-hydroxyphenyl)-[9-[(4-methylsulfonylphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone (PubChem CID 6539929) has the molecular formula C26H24N2O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is (4-hydroxyphenyl)-[9-[(4-methylsulfonylphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

Compound Name(4-hydroxyphenyl)-[9-[(4-methylsulfonylphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone
PubChem CID6539929
Molecular FormulaC26H24N2O4S
Molecular Weight460.56 g/mol
Exact Mass460.15
IUPAC Name(4-hydroxyphenyl)-[9-[(4-methylsulfonylphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone
SMILESCS(=O)(=O)c1ccc(Cn2c3c(c4ccccc42)CCN(C(=O)c2ccc(O)cc2)C3)cc1
InChIInChI=1S/C26H24N2O4S/c1-33(31,32)21-12-6-18(7-13-21)16-28-24-5-3-2-4-22(24)23-14-15-27(17-25(23)28)26(30)19-8-10-20(29)11-9-19/h2-13,29H,14-17H2,1H3
InChIKeyZVKZXXKLGAUUAV-UHFFFAOYSA-N
XLogP4.00
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (4-hydroxyphenyl)-[9-[(4-methylsulfonylphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone?
The IUPAC name of (4-hydroxyphenyl)-[9-[(4-methylsulfonylphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone (CID 6539929) is (4-hydroxyphenyl)-[9-[(4-methylsulfonylphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone.
What is the SMILES notation for (4-hydroxyphenyl)-[9-[(4-methylsulfonylphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone?
The canonical SMILES for (4-hydroxyphenyl)-[9-[(4-methylsulfonylphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone is CS(=O)(=O)c1ccc(Cn2c3c(c4ccccc42)CCN(C(=O)c2ccc(O)cc2)C3)cc1.
What is the InChIKey of (4-hydroxyphenyl)-[9-[(4-methylsulfonylphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone?
The InChIKey is ZVKZXXKLGAUUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4S/c1-33(31,32)21-12-6-18(7-13-21)16-28-24-5-3-2-4-22(24)23-14-15-27(17-25(23)28)26(30)19-8-10-20(29)11-9-19/h2-13,29H,14-17H2,1H3.
What are the key properties of (4-hydroxyphenyl)-[9-[(4-methylsulfonylphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone?
(4-hydroxyphenyl)-[9-[(4-methylsulfonylphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 460.56 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl)-[9-[(4-methylsulfonylphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 6539929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).