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

C19H19ClN2O — CID 4678634

IUPAC1-(3-chloro-4-methoxyphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1ccc(C2NCCc3c2[nH]c2ccc(C)cc32)cc1Cl
InChIInChI=1S/C19H19ClN2O/c1-11-3-5-16-14(9-11)13-7-8-21-18(19(13)22-16)12-4-6-17(23-2)15(20)10-12/h3-6,9-10,18,21-22H,7-8H2,1-2H3
InChIKeyDSYQJWFQABTAPL-UHFFFAOYSA-N
MW326.83 g/mol
LogP4.37
Rot. Bonds2

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

1-(3-chloro-4-methoxyphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 4678634) has the molecular formula C19H19ClN2O and a molecular weight of 326.83 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID4678634
Molecular FormulaC19H19ClN2O
Molecular Weight326.83 g/mol
Exact Mass326.12
IUPAC Name1-(3-chloro-4-methoxyphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1ccc(C2NCCc3c2[nH]c2ccc(C)cc32)cc1Cl
InChIInChI=1S/C19H19ClN2O/c1-11-3-5-16-14(9-11)13-7-8-21-18(19(13)22-16)12-4-6-17(23-2)15(20)10-12/h3-6,9-10,18,21-22H,7-8H2,1-2H3
InChIKeyDSYQJWFQABTAPL-UHFFFAOYSA-N
XLogP4.37
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 54.37
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

Emvododstat
CID 49787172
LY-266097
CID 9953185
(+-)-Tetrahydroharmine
CID 159809
Tetrahydroharmine
CID 442118
1-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 2900550
2-[4-[3-chloro-2-(2-methoxyphenyl)-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine
CID 58730915
1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 198916
3,4-Dimethoxybenzyl-1,2,3,4-tetrahydro-beta-carboline
CID 517898
6-chloro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 3973224
6W6Aeg3W3E
CID 9929424
2-[[6-chloro-2-(4-methoxyphenyl)-5-methyl-1H-indol-3-yl]methylidene]propanedinitrile
CID 16101425
6-Chloro-N-(2-methoxyphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydro-2H-pyrido[3,4-b]indole-2-carboxamide
CID 50759119

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 4678634) is 1-(3-chloro-4-methoxyphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is COc1ccc(C2NCCc3c2[nH]c2ccc(C)cc32)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is DSYQJWFQABTAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O/c1-11-3-5-16-14(9-11)13-7-8-21-18(19(13)22-16)12-4-6-17(23-2)15(20)10-12/h3-6,9-10,18,21-22H,7-8H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
1-(3-chloro-4-methoxyphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 326.83 g/mol, XLogP of 4.37, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 4678634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).