[1-(3,4-dichlorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone

C25H20Cl2N2O2 — CID 132510853

IUPAC[1-(3,4-dichlorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccccc1)C3c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H20Cl2N2O2/c1-31-17-8-10-22-19(14-17)18-11-12-29(25(30)15-5-3-2-4-6-15)24(23(18)28-22)16-7-9-20(26)21(27)13-16/h2-10,13-14,24,28H,11-12H2,1H3
InChIKeyRYPIBOITKCOASC-UHFFFAOYSA-N
MW451.35 g/mol
LogP6.27
Rot. Bonds3

About [1-(3,4-dichlorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone

[1-(3,4-dichlorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone (PubChem CID 132510853) has the molecular formula C25H20Cl2N2O2 and a molecular weight of 451.35 g/mol. Its IUPAC name is [1-(3,4-dichlorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-(3,4-dichlorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
PubChem CID132510853
Molecular FormulaC25H20Cl2N2O2
Molecular Weight451.35 g/mol
Exact Mass450.09
IUPAC Name[1-(3,4-dichlorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccccc1)C3c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H20Cl2N2O2/c1-31-17-8-10-22-19(14-17)18-11-12-29(25(30)15-5-3-2-4-6-15)24(23(18)28-22)16-7-9-20(26)21(27)13-16/h2-10,13-14,24,28H,11-12H2,1H3
InChIKeyRYPIBOITKCOASC-UHFFFAOYSA-N
XLogP6.27
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.35
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

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2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1S)-1-(hydroxymethyl)propyl]acetamide
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CID 2415
2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl-1H-indol-3-yl}-N-(4-fluorophenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dichlorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone?
The IUPAC name of [1-(3,4-dichlorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone (CID 132510853) is [1-(3,4-dichlorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone.
What is the SMILES notation for [1-(3,4-dichlorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone?
The canonical SMILES for [1-(3,4-dichlorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone is COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccccc1)C3c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [1-(3,4-dichlorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone?
The InChIKey is RYPIBOITKCOASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N2O2/c1-31-17-8-10-22-19(14-17)18-11-12-29(25(30)15-5-3-2-4-6-15)24(23(18)28-22)16-7-9-20(26)21(27)13-16/h2-10,13-14,24,28H,11-12H2,1H3.
What are the key properties of [1-(3,4-dichlorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone?
[1-(3,4-dichlorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone has a molecular weight of 451.35 g/mol, XLogP of 6.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dichlorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone is sourced from PubChem (CID 132510853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).