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

C25H22N2O2 — CID 6539934

IUPAC[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1
InChIInChI=1S/C25H22N2O2/c28-20-12-10-18(11-13-20)16-27-23-9-5-4-8-21(23)22-14-15-26(17-24(22)27)25(29)19-6-2-1-3-7-19/h1-13,28H,14-17H2
InChIKeySYELRJXTXFXGKK-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.59
Rot. Bonds3

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

[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-phenylmethanone (PubChem CID 6539934) has the molecular formula C25H22N2O2 and a molecular weight of 382.46 g/mol. Its IUPAC name is [9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-phenylmethanone
PubChem CID6539934
Molecular FormulaC25H22N2O2
Molecular Weight382.46 g/mol
Exact Mass382.17
IUPAC Name[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1
InChIInChI=1S/C25H22N2O2/c28-20-12-10-18(11-13-20)16-27-23-9-5-4-8-21(23)22-14-15-26(17-24(22)27)25(29)19-6-2-1-3-7-19/h1-13,28H,14-17H2
InChIKeySYELRJXTXFXGKK-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-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-phenylmethanone?
The IUPAC name of [9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-phenylmethanone (CID 6539934) is [9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-phenylmethanone.
What is the SMILES notation for [9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-phenylmethanone?
The canonical SMILES for [9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-phenylmethanone is O=C(c1ccccc1)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1.
What is the InChIKey of [9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-phenylmethanone?
The InChIKey is SYELRJXTXFXGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2/c28-20-12-10-18(11-13-20)16-27-23-9-5-4-8-21(23)22-14-15-26(17-24(22)27)25(29)19-6-2-1-3-7-19/h1-13,28H,14-17H2.
What are the key properties of [9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-phenylmethanone?
[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-phenylmethanone 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-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-phenylmethanone is sourced from PubChem (CID 6539934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).