1-(3-methoxyphenyl)-6,8-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C20H22N2O — CID 4556741

IUPAC1-(3-methoxyphenyl)-6,8-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1cccc(C2NCCc3c2[nH]c2c(C)cc(C)cc32)c1
InChIInChI=1S/C20H22N2O/c1-12-9-13(2)18-17(10-12)16-7-8-21-19(20(16)22-18)14-5-4-6-15(11-14)23-3/h4-6,9-11,19,21-22H,7-8H2,1-3H3
InChIKeyVWGXCBGETQZGRV-UHFFFAOYSA-N
MW306.41 g/mol
LogP4.03
Rot. Bonds2

About 1-(3-methoxyphenyl)-6,8-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

1-(3-methoxyphenyl)-6,8-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 4556741) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-6,8-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-6,8-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID4556741
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name1-(3-methoxyphenyl)-6,8-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1cccc(C2NCCc3c2[nH]c2c(C)cc(C)cc32)c1
InChIInChI=1S/C20H22N2O/c1-12-9-13(2)18-17(10-12)16-7-8-21-19(20(16)22-18)14-5-4-6-15(11-14)23-3/h4-6,9-11,19,21-22H,7-8H2,1-3H3
InChIKeyVWGXCBGETQZGRV-UHFFFAOYSA-N
XLogP4.03
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 54.03
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-bromophenyl)-6,8-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3980895
6-ethyl-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 53305955
6,8-dimethyl-1-pyridin-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3651174
1-(2,5-dichlorophenyl)-6,8-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4280171
1-(3-butoxyphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4235744
6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3337812
1-(4-methoxy-3,5-dimethylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3505965
(1S)-1-(3,4-dimethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 7048356
1-isoquinolin-6-yl-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4600398
(1S)-1-(3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 7010656
1-(2,4-dimethylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5238233
8-methoxy-1,6-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 82495185

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-6,8-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 1-(3-methoxyphenyl)-6,8-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 4556741) is 1-(3-methoxyphenyl)-6,8-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-(3-methoxyphenyl)-6,8-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 1-(3-methoxyphenyl)-6,8-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is COc1cccc(C2NCCc3c2[nH]c2c(C)cc(C)cc32)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-6,8-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is VWGXCBGETQZGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O/c1-12-9-13(2)18-17(10-12)16-7-8-21-19(20(16)22-18)14-5-4-6-15(11-14)23-3/h4-6,9-11,19,21-22H,7-8H2,1-3H3.
What are the key properties of 1-(3-methoxyphenyl)-6,8-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
1-(3-methoxyphenyl)-6,8-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 306.41 g/mol, XLogP of 4.03, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-6,8-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 4556741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).