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

C25H21ClN2O2 — CID 6539937

IUPAC(4-chlorophenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1
InChIInChI=1S/C25H21ClN2O2/c26-19-9-7-18(8-10-19)25(30)27-14-13-22-21-3-1-2-4-23(21)28(24(22)16-27)15-17-5-11-20(29)12-6-17/h1-12,29H,13-16H2
InChIKeyYZMKFGOLGVQGGS-UHFFFAOYSA-N
MW416.91 g/mol
LogP5.25
Rot. Bonds3

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

(4-chlorophenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone (PubChem CID 6539937) has the molecular formula C25H21ClN2O2 and a molecular weight of 416.91 g/mol. Its IUPAC name is (4-chlorophenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone
PubChem CID6539937
Molecular FormulaC25H21ClN2O2
Molecular Weight416.91 g/mol
Exact Mass416.13
IUPAC Name(4-chlorophenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1
InChIInChI=1S/C25H21ClN2O2/c26-19-9-7-18(8-10-19)25(30)27-14-13-22-21-3-1-2-4-23(21)28(24(22)16-27)15-17-5-11-20(29)12-6-17/h1-12,29H,13-16H2
InChIKeyYZMKFGOLGVQGGS-UHFFFAOYSA-N
XLogP5.25
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.91
LogP ≤ 55.25
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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Related Compounds

1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole
CID 4470577
1-{1-[2-(4-chlorophenyl)ethyl]-5-hydroxy-2-methyl-1H-indol-3-yl}ethanone
CID 672656
1,2,3,4-Tetrahydropyrido[3,4-b]indole 11
CID 6539926
1,2,3,4-Tetrahydropyrido[3,4-b]indole 12
CID 6539927
1,2,3,4-Tetrahydropyrido[3,4-b]indole 13
CID 6539928
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 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-chlorophenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone (CID 6539937) is (4-chlorophenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone is O=C(c1ccc(Cl)cc1)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1.
What is the InChIKey of (4-chlorophenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone?
The InChIKey is YZMKFGOLGVQGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O2/c26-19-9-7-18(8-10-19)25(30)27-14-13-22-21-3-1-2-4-23(21)28(24(22)16-27)15-17-5-11-20(29)12-6-17/h1-12,29H,13-16H2.
What are the key properties of (4-chlorophenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone?
(4-chlorophenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 416.91 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 6539937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).