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

C25H22N2O3 — CID 6539926

IUPAC(4-hydroxyphenyl)-[9-[(3-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone
SMILESO=C(c1ccc(O)cc1)N1CCc2c(n(Cc3cccc(O)c3)c3ccccc23)C1
InChIInChI=1S/C25H22N2O3/c28-19-10-8-18(9-11-19)25(30)26-13-12-22-21-6-1-2-7-23(21)27(24(22)16-26)15-17-4-3-5-20(29)14-17/h1-11,14,28-29H,12-13,15-16H2
InChIKeyPURKDPDGYFFSOV-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.30
Rot. Bonds3

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

(4-hydroxyphenyl)-[9-[(3-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone (PubChem CID 6539926) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is (4-hydroxyphenyl)-[9-[(3-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

Compound Name(4-hydroxyphenyl)-[9-[(3-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone
PubChem CID6539926
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name(4-hydroxyphenyl)-[9-[(3-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone
SMILESO=C(c1ccc(O)cc1)N1CCc2c(n(Cc3cccc(O)c3)c3ccccc23)C1
InChIInChI=1S/C25H22N2O3/c28-19-10-8-18(9-11-19)25(30)26-13-12-22-21-6-1-2-7-23(21)27(24(22)16-26)15-17-4-3-5-20(29)14-17/h1-11,14,28-29H,12-13,15-16H2
InChIKeyPURKDPDGYFFSOV-UHFFFAOYSA-N
XLogP4.30
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.30
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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Related Compounds

1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole
CID 4470577
1,2,3,4-Tetrahydropyrido[3,4-b]indole 12
CID 6539927
1,2,3,4-Tetrahydropyrido[3,4-b]indole 13
CID 6539928
1,2,3,4-Tetrahydropyrido[3,4-b]indole 14
CID 6539929
4-({2-benzoyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-9-yl}methyl)phenol
CID 6539934
1,2,3,4-Tetrahydro pyrido[3,4-b]indole 20
CID 6539935
1,2,3,4-Tetrahydro pyrido[3,4-b]indole 22
CID 6539937
1,2,3,4-Tetrahydro pyrido[3,4-b]indole 25
CID 6539940
1,2,3,4-Tetrahydro pyrido[3,4-b]indole 27
CID 6539942
1,2,3,4-Tetrahydro pyrido[3,4-b]indole 29
CID 6539944
1,2,3,4-Tetrahydro pyrido[3,4-b]indole 30
CID 6539945
1,2,3,4-Tetrahydro pyrido[3,4-b]indole 31
CID 6539946

Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl)-[9-[(3-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone?
The IUPAC name of (4-hydroxyphenyl)-[9-[(3-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone (CID 6539926) is (4-hydroxyphenyl)-[9-[(3-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone.
What is the SMILES notation for (4-hydroxyphenyl)-[9-[(3-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone?
The canonical SMILES for (4-hydroxyphenyl)-[9-[(3-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone is O=C(c1ccc(O)cc1)N1CCc2c(n(Cc3cccc(O)c3)c3ccccc23)C1.
What is the InChIKey of (4-hydroxyphenyl)-[9-[(3-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone?
The InChIKey is PURKDPDGYFFSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c28-19-10-8-18(9-11-19)25(30)26-13-12-22-21-6-1-2-7-23(21)27(24(22)16-26)15-17-4-3-5-20(29)14-17/h1-11,14,28-29H,12-13,15-16H2.
What are the key properties of (4-hydroxyphenyl)-[9-[(3-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone?
(4-hydroxyphenyl)-[9-[(3-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 398.46 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl)-[9-[(3-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 6539926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).