[1-(3,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone

C25H20Cl2N2O2 — CID 132510852

IUPAC[1-(3,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C25H20Cl2N2O2/c1-31-17-6-4-5-16(13-17)25(30)29-12-11-19-18-7-2-3-8-22(18)28-23(19)24(29)15-9-10-20(26)21(27)14-15/h2-10,13-14,24,28H,11-12H2,1H3
InChIKeyFNIAXWJVSPYSER-UHFFFAOYSA-N
MW451.35 g/mol
LogP6.27
Rot. Bonds3

About [1-(3,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone

[1-(3,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone (PubChem CID 132510852) has the molecular formula C25H20Cl2N2O2 and a molecular weight of 451.35 g/mol. Its IUPAC name is [1-(3,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[1-(3,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone
PubChem CID132510852
Molecular FormulaC25H20Cl2N2O2
Molecular Weight451.35 g/mol
Exact Mass450.09
IUPAC Name[1-(3,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C25H20Cl2N2O2/c1-31-17-6-4-5-16(13-17)25(30)29-12-11-19-18-7-2-3-8-22(18)28-23(19)24(29)15-9-10-20(26)21(27)14-15/h2-10,13-14,24,28H,11-12H2,1H3
InChIKeyFNIAXWJVSPYSER-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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Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [1-(3,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone (CID 132510852) is [1-(3,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [1-(3,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [1-(3,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of [1-(3,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone?
The InChIKey is FNIAXWJVSPYSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N2O2/c1-31-17-6-4-5-16(13-17)25(30)29-12-11-19-18-7-2-3-8-22(18)28-23(19)24(29)15-9-10-20(26)21(27)14-15/h2-10,13-14,24,28H,11-12H2,1H3.
What are the key properties of [1-(3,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone?
[1-(3,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone 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)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 132510852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).