(3,5-dichloro-2-hydroxyphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone

C25H20Cl2N2O3 — CID 6539949

IUPAC(3,5-dichloro-2-hydroxyphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone
SMILESO=C(c1cc(Cl)cc(Cl)c1O)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1
InChIInChI=1S/C25H20Cl2N2O3/c26-16-11-20(24(31)21(27)12-16)25(32)28-10-9-19-18-3-1-2-4-22(18)29(23(19)14-28)13-15-5-7-17(30)8-6-15/h1-8,11-12,30-31H,9-10,13-14H2
InChIKeyPPPBRGPIVUKXKS-UHFFFAOYSA-N
MW467.35 g/mol
LogP5.61
Rot. Bonds3

About (3,5-dichloro-2-hydroxyphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone

(3,5-dichloro-2-hydroxyphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone (PubChem CID 6539949) has the molecular formula C25H20Cl2N2O3 and a molecular weight of 467.35 g/mol. Its IUPAC name is (3,5-dichloro-2-hydroxyphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

Compound Name(3,5-dichloro-2-hydroxyphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone
PubChem CID6539949
Molecular FormulaC25H20Cl2N2O3
Molecular Weight467.35 g/mol
Exact Mass466.09
IUPAC Name(3,5-dichloro-2-hydroxyphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone
SMILESO=C(c1cc(Cl)cc(Cl)c1O)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1
InChIInChI=1S/C25H20Cl2N2O3/c26-16-11-20(24(31)21(27)12-16)25(32)28-10-9-19-18-3-1-2-4-22(18)29(23(19)14-28)13-15-5-7-17(30)8-6-15/h1-8,11-12,30-31H,9-10,13-14H2
InChIKeyPPPBRGPIVUKXKS-UHFFFAOYSA-N
XLogP5.61
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.35
LogP ≤ 55.61
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 (3,5-dichloro-2-hydroxyphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone?
The IUPAC name of (3,5-dichloro-2-hydroxyphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone (CID 6539949) is (3,5-dichloro-2-hydroxyphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone.
What is the SMILES notation for (3,5-dichloro-2-hydroxyphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone?
The canonical SMILES for (3,5-dichloro-2-hydroxyphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone is O=C(c1cc(Cl)cc(Cl)c1O)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1.
What is the InChIKey of (3,5-dichloro-2-hydroxyphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone?
The InChIKey is PPPBRGPIVUKXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N2O3/c26-16-11-20(24(31)21(27)12-16)25(32)28-10-9-19-18-3-1-2-4-22(18)29(23(19)14-28)13-15-5-7-17(30)8-6-15/h1-8,11-12,30-31H,9-10,13-14H2.
What are the key properties of (3,5-dichloro-2-hydroxyphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone?
(3,5-dichloro-2-hydroxyphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 467.35 g/mol, XLogP of 5.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichloro-2-hydroxyphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 6539949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).