6-chloro-1-(4-methoxyphenyl)-2-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C24H21ClN2O — CID 171346230

IUPAC6-chloro-1-(4-methoxyphenyl)-2-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2c2ccccc2)cc1
InChIInChI=1S/C24H21ClN2O/c1-28-19-10-7-16(8-11-19)24-23-20(21-15-17(25)9-12-22(21)26-23)13-14-27(24)18-5-3-2-4-6-18/h2-12,15,24,26H,13-14H2,1H3
InChIKeyHCFNKIIHDTVMIM-UHFFFAOYSA-N
MW388.90 g/mol
LogP5.98
Rot. Bonds3

About 6-chloro-1-(4-methoxyphenyl)-2-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

6-chloro-1-(4-methoxyphenyl)-2-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 171346230) has the molecular formula C24H21ClN2O and a molecular weight of 388.90 g/mol. Its IUPAC name is 6-chloro-1-(4-methoxyphenyl)-2-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name6-chloro-1-(4-methoxyphenyl)-2-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID171346230
Molecular FormulaC24H21ClN2O
Molecular Weight388.90 g/mol
Exact Mass388.13
IUPAC Name6-chloro-1-(4-methoxyphenyl)-2-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2c2ccccc2)cc1
InChIInChI=1S/C24H21ClN2O/c1-28-19-10-7-16(8-11-19)24-23-20(21-15-17(25)9-12-22(21)26-23)13-14-27(24)18-5-3-2-4-6-18/h2-12,15,24,26H,13-14H2,1H3
InChIKeyHCFNKIIHDTVMIM-UHFFFAOYSA-N
XLogP5.98
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.90
LogP ≤ 55.98
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

2-(benzenesulfonyl)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 171354809
[2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-(4-methoxyphenyl)methanone
CID 121366663
4-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]benzaldehyde
CID 87562467
2-(4,6-dichloropyrimidin-2-yl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 46854997
6-chloro-2-(2-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane
CID 145496103
(4-chlorophenyl) (1R)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 67986221
butyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 143312855
(4-chlorophenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-fluorophenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-methoxyphenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-methylphenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate
CID 159135099
(1S)-6-chloro-N-(2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92745501
[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone
CID 1240692
(5-chloro-2-fluorophenyl)-[(1S)-6-methoxy-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 98399489
7-chloro-3,13,15-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4(9),5,7,16,18,20-heptaen-14-one
CID 155814782

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(4-methoxyphenyl)-2-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 6-chloro-1-(4-methoxyphenyl)-2-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 171346230) is 6-chloro-1-(4-methoxyphenyl)-2-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 6-chloro-1-(4-methoxyphenyl)-2-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 6-chloro-1-(4-methoxyphenyl)-2-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2c2ccccc2)cc1.
What is the InChIKey of 6-chloro-1-(4-methoxyphenyl)-2-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is HCFNKIIHDTVMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O/c1-28-19-10-7-16(8-11-19)24-23-20(21-15-17(25)9-12-22(21)26-23)13-14-27(24)18-5-3-2-4-6-18/h2-12,15,24,26H,13-14H2,1H3.
What are the key properties of 6-chloro-1-(4-methoxyphenyl)-2-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
6-chloro-1-(4-methoxyphenyl)-2-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 388.90 g/mol, XLogP of 5.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(4-methoxyphenyl)-2-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 171346230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).