1-(5-chloro-2-methoxy-3-methylphenyl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C21H23ClN2O — CID 3973875

IUPAC1-(5-chloro-2-methoxy-3-methylphenyl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1c(C)cc(Cl)cc1C1NCCc2c1[nH]c1cc(C)cc(C)c21
InChIInChI=1S/C21H23ClN2O/c1-11-7-12(2)18-15-5-6-23-19(20(15)24-17(18)8-11)16-10-14(22)9-13(3)21(16)25-4/h7-10,19,23-24H,5-6H2,1-4H3
InChIKeyXDBQVZQDKMLNIA-UHFFFAOYSA-N
MW354.88 g/mol
LogP4.99
Rot. Bonds2

About 1-(5-chloro-2-methoxy-3-methylphenyl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

1-(5-chloro-2-methoxy-3-methylphenyl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 3973875) has the molecular formula C21H23ClN2O and a molecular weight of 354.88 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxy-3-methylphenyl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(5-chloro-2-methoxy-3-methylphenyl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID3973875
Molecular FormulaC21H23ClN2O
Molecular Weight354.88 g/mol
Exact Mass354.15
IUPAC Name1-(5-chloro-2-methoxy-3-methylphenyl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1c(C)cc(Cl)cc1C1NCCc2c1[nH]c1cc(C)cc(C)c21
InChIInChI=1S/C21H23ClN2O/c1-11-7-12(2)18-15-5-6-23-19(20(15)24-17(18)8-11)16-10-14(22)9-13(3)21(16)25-4/h7-10,19,23-24H,5-6H2,1-4H3
InChIKeyXDBQVZQDKMLNIA-UHFFFAOYSA-N
XLogP4.99
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-(5-chloro-2-methoxy-3-methylphenyl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole with MolForge

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Related Compounds

1-(2,4-dimethylphenyl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4274645
1-(2-iodophenyl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3953952
1-(5-chloro-2-ethoxy-3-methylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3522427
1-(3-fluoro-5-methylphenyl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3280315
1-(5-chloro-2-methoxy-3-methylphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 3965656
1-(5-chloro-2-ethoxy-3-methylphenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3944415
5,7-dimethyl-1-(4-phenoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4042390
1-(2,5-dichlorophenyl)-6,8-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4280171
1-(1,3-benzodioxol-5-yl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5222476
6,7-dimethoxy-1-(2-methoxy-3,5-dimethylphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 3885623
1-(4-methoxy-3,5-dimethylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3505965
1-(3,5-dichloro-2-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5019163

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxy-3-methylphenyl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 1-(5-chloro-2-methoxy-3-methylphenyl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 3973875) is 1-(5-chloro-2-methoxy-3-methylphenyl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-(5-chloro-2-methoxy-3-methylphenyl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 1-(5-chloro-2-methoxy-3-methylphenyl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is COc1c(C)cc(Cl)cc1C1NCCc2c1[nH]c1cc(C)cc(C)c21.
What is the InChIKey of 1-(5-chloro-2-methoxy-3-methylphenyl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is XDBQVZQDKMLNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O/c1-11-7-12(2)18-15-5-6-23-19(20(15)24-17(18)8-11)16-10-14(22)9-13(3)21(16)25-4/h7-10,19,23-24H,5-6H2,1-4H3.
What are the key properties of 1-(5-chloro-2-methoxy-3-methylphenyl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
1-(5-chloro-2-methoxy-3-methylphenyl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 354.88 g/mol, XLogP of 4.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxy-3-methylphenyl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 3973875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).