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

C25H22N2O2 — CID 6539925

IUPAC(9-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl)-(4-hydroxyphenyl)methanone
SMILESO=C(c1ccc(O)cc1)N1CCc2c(n(Cc3ccccc3)c3ccccc23)C1
InChIInChI=1S/C25H22N2O2/c28-20-12-10-19(11-13-20)25(29)26-15-14-22-21-8-4-5-9-23(21)27(24(22)17-26)16-18-6-2-1-3-7-18/h1-13,28H,14-17H2
InChIKeyQDFMACRGINWYFW-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.59
Rot. Bonds3

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

(9-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl)-(4-hydroxyphenyl)methanone (PubChem CID 6539925) has the molecular formula C25H22N2O2 and a molecular weight of 382.46 g/mol. Its IUPAC name is (9-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl)-(4-hydroxyphenyl)methanone.

Molecular Properties

Compound Name(9-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl)-(4-hydroxyphenyl)methanone
PubChem CID6539925
Molecular FormulaC25H22N2O2
Molecular Weight382.46 g/mol
Exact Mass382.17
IUPAC Name(9-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl)-(4-hydroxyphenyl)methanone
SMILESO=C(c1ccc(O)cc1)N1CCc2c(n(Cc3ccccc3)c3ccccc23)C1
InChIInChI=1S/C25H22N2O2/c28-20-12-10-19(11-13-20)25(29)26-15-14-22-21-8-4-5-9-23(21)27(24(22)17-26)16-18-6-2-1-3-7-18/h1-13,28H,14-17H2
InChIKeyQDFMACRGINWYFW-UHFFFAOYSA-N
XLogP4.59
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (9-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl)-(4-hydroxyphenyl)methanone?
The IUPAC name of (9-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl)-(4-hydroxyphenyl)methanone (CID 6539925) is (9-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl)-(4-hydroxyphenyl)methanone.
What is the SMILES notation for (9-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl)-(4-hydroxyphenyl)methanone?
The canonical SMILES for (9-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl)-(4-hydroxyphenyl)methanone is O=C(c1ccc(O)cc1)N1CCc2c(n(Cc3ccccc3)c3ccccc23)C1.
What is the InChIKey of (9-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl)-(4-hydroxyphenyl)methanone?
The InChIKey is QDFMACRGINWYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2/c28-20-12-10-19(11-13-20)25(29)26-15-14-22-21-8-4-5-9-23(21)27(24(22)17-26)16-18-6-2-1-3-7-18/h1-13,28H,14-17H2.
What are the key properties of (9-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl)-(4-hydroxyphenyl)methanone?
(9-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl)-(4-hydroxyphenyl)methanone has a molecular weight of 382.46 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl)-(4-hydroxyphenyl)methanone is sourced from PubChem (CID 6539925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).