1-(2,5-dichlorophenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C24H20Cl2N2O — CID 4682798

IUPAC1-(2,5-dichlorophenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESClc1ccc(Cl)c(C2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c1
InChIInChI=1S/C24H20Cl2N2O/c25-16-6-8-21(26)20(12-16)23-24-18(10-11-27-23)19-13-17(7-9-22(19)28-24)29-14-15-4-2-1-3-5-15/h1-9,12-13,23,27-28H,10-11,14H2
InChIKeyLCJUXQXBYNOLDG-UHFFFAOYSA-N
MW423.34 g/mol
LogP6.29
Rot. Bonds4

About 1-(2,5-dichlorophenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

1-(2,5-dichlorophenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 4682798) has the molecular formula C24H20Cl2N2O and a molecular weight of 423.34 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID4682798
Molecular FormulaC24H20Cl2N2O
Molecular Weight423.34 g/mol
Exact Mass422.10
IUPAC Name1-(2,5-dichlorophenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESClc1ccc(Cl)c(C2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c1
InChIInChI=1S/C24H20Cl2N2O/c25-16-6-8-21(26)20(12-16)23-24-18(10-11-27-23)19-13-17(7-9-22(19)28-24)29-14-15-4-2-1-3-5-15/h1-9,12-13,23,27-28H,10-11,14H2
InChIKeyLCJUXQXBYNOLDG-UHFFFAOYSA-N
XLogP6.29
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.34
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dichloro-2-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5019163
1-(2,6-dichlorophenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5038370
6-phenylmethoxy-1-[2-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3677572
1-(3,5-dimethylphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3282736
1-(3-methoxy-2-phenylmethoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4559336
6-phenylmethoxy-1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3880139
ethane;6-methoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 143111398
1-(5-tert-butyl-2-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3921750
6-bromo-1-(2,5-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4678632
1-(4-methoxy-2,3,6-trimethylphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3995725
1-(3-tert-butyl-4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5024058
1-(2,4-dichlorophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4596586

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 1-(2,5-dichlorophenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 4682798) is 1-(2,5-dichlorophenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 1-(2,5-dichlorophenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is Clc1ccc(Cl)c(C2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c1.
What is the InChIKey of 1-(2,5-dichlorophenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is LCJUXQXBYNOLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N2O/c25-16-6-8-21(26)20(12-16)23-24-18(10-11-27-23)19-13-17(7-9-22(19)28-24)29-14-15-4-2-1-3-5-15/h1-9,12-13,23,27-28H,10-11,14H2.
What are the key properties of 1-(2,5-dichlorophenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
1-(2,5-dichlorophenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 423.34 g/mol, XLogP of 6.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 4682798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).