1-(1,3-benzodioxol-5-yl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C20H20N2O2 — CID 5222476

IUPAC1-(1,3-benzodioxol-5-yl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCc1cc(C)c2c3c([nH]c2c1)C(c1ccc2c(c1)OCO2)NCC3
InChIInChI=1S/C20H20N2O2/c1-11-7-12(2)18-14-5-6-21-19(20(14)22-15(18)8-11)13-3-4-16-17(9-13)24-10-23-16/h3-4,7-9,19,21-22H,5-6,10H2,1-2H3
InChIKeyLBIGRHZVCWLQDK-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.75
Rot. Bonds1

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

1-(1,3-benzodioxol-5-yl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 5222476) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID5222476
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name1-(1,3-benzodioxol-5-yl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCc1cc(C)c2c3c([nH]c2c1)C(c1ccc2c(c1)OCO2)NCC3
InChIInChI=1S/C20H20N2O2/c1-11-7-12(2)18-14-5-6-21-19(20(14)22-15(18)8-11)13-3-4-16-17(9-13)24-10-23-16/h3-4,7-9,19,21-22H,5-6,10H2,1-2H3
InChIKeyLBIGRHZVCWLQDK-UHFFFAOYSA-N
XLogP3.75
TPSA46.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

5,7-dimethyl-1-(4-phenoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4042390
1-(2,4-dimethylphenyl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4274645
5-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 4643659
1-(5-chloro-2-methoxy-3-methylphenyl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3973875
1-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3961457
2-(1,3-benzodioxol-5-yl)piperazine
CID 2771771
(1R)-1-(1,3-benzodioxol-5-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 11196421
1-(4-fluorophenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 90484169
6-chloro-1-(3,5-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3915383
7,9-dimethyl-1,3,4,5-tetrahydropyrano[4,3-b]indole
CID 65335238
5-(2,5,6-trimethyl-1,3-dioxan-4-yl)-1,3-benzodioxole
CID 13179341
1-(3-bromophenyl)-6,8-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3980895

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 5222476) is 1-(1,3-benzodioxol-5-yl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is Cc1cc(C)c2c3c([nH]c2c1)C(c1ccc2c(c1)OCO2)NCC3.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is LBIGRHZVCWLQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-11-7-12(2)18-14-5-6-21-19(20(14)22-15(18)8-11)13-3-4-16-17(9-13)24-10-23-16/h3-4,7-9,19,21-22H,5-6,10H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
1-(1,3-benzodioxol-5-yl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 320.39 g/mol, XLogP of 3.75, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-5,7-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 5222476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).