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

C26H25N3O2 — CID 6539941

IUPAC[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-[4-(methylamino)phenyl]methanone
SMILESCNc1ccc(C(=O)N2CCc3c(n(Cc4ccc(O)cc4)c4ccccc34)C2)cc1
InChIInChI=1S/C26H25N3O2/c1-27-20-10-8-19(9-11-20)26(31)28-15-14-23-22-4-2-3-5-24(22)29(25(23)17-28)16-18-6-12-21(30)13-7-18/h2-13,27,30H,14-17H2,1H3
InChIKeyQRVFCDZIXUSSOW-UHFFFAOYSA-N
MW411.51 g/mol
LogP4.64
Rot. Bonds4

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

[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-[4-(methylamino)phenyl]methanone (PubChem CID 6539941) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is [9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-[4-(methylamino)phenyl]methanone.

Molecular Properties

Compound Name[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-[4-(methylamino)phenyl]methanone
PubChem CID6539941
Molecular FormulaC26H25N3O2
Molecular Weight411.51 g/mol
Exact Mass411.19
IUPAC Name[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-[4-(methylamino)phenyl]methanone
SMILESCNc1ccc(C(=O)N2CCc3c(n(Cc4ccc(O)cc4)c4ccccc34)C2)cc1
InChIInChI=1S/C26H25N3O2/c1-27-20-10-8-19(9-11-20)26(31)28-15-14-23-22-4-2-3-5-24(22)29(25(23)17-28)16-18-6-12-21(30)13-7-18/h2-13,27,30H,14-17H2,1H3
InChIKeyQRVFCDZIXUSSOW-UHFFFAOYSA-N
XLogP4.64
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.64
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 [9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-[4-(methylamino)phenyl]methanone?
The IUPAC name of [9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-[4-(methylamino)phenyl]methanone (CID 6539941) is [9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-[4-(methylamino)phenyl]methanone.
What is the SMILES notation for [9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-[4-(methylamino)phenyl]methanone?
The canonical SMILES for [9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-[4-(methylamino)phenyl]methanone is CNc1ccc(C(=O)N2CCc3c(n(Cc4ccc(O)cc4)c4ccccc34)C2)cc1.
What is the InChIKey of [9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-[4-(methylamino)phenyl]methanone?
The InChIKey is QRVFCDZIXUSSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2/c1-27-20-10-8-19(9-11-20)26(31)28-15-14-23-22-4-2-3-5-24(22)29(25(23)17-28)16-18-6-12-21(30)13-7-18/h2-13,27,30H,14-17H2,1H3.
What are the key properties of [9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-[4-(methylamino)phenyl]methanone?
[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-[4-(methylamino)phenyl]methanone has a molecular weight of 411.51 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 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]-[4-(methylamino)phenyl]methanone is sourced from PubChem (CID 6539941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).