2,8-dimethyl-5-[2-(4-methylphenyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole

C22H28N2 — CID 58147031

IUPAC2,8-dimethyl-5-[2-(4-methylphenyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc(CCN2c3ccc(C)cc3C3CN(C)CCC32)cc1
InChIInChI=1S/C22H28N2/c1-16-4-7-18(8-5-16)10-13-24-21-9-6-17(2)14-19(21)20-15-23(3)12-11-22(20)24/h4-9,14,20,22H,10-13,15H2,1-3H3
InChIKeyAGKIDRUIZFDYDF-UHFFFAOYSA-N
MW320.48 g/mol
LogP4.15
Rot. Bonds3

About 2,8-dimethyl-5-[2-(4-methylphenyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole

2,8-dimethyl-5-[2-(4-methylphenyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole (PubChem CID 58147031) has the molecular formula C22H28N2 and a molecular weight of 320.48 g/mol. Its IUPAC name is 2,8-dimethyl-5-[2-(4-methylphenyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name2,8-dimethyl-5-[2-(4-methylphenyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
PubChem CID58147031
Molecular FormulaC22H28N2
Molecular Weight320.48 g/mol
Exact Mass320.23
IUPAC Name2,8-dimethyl-5-[2-(4-methylphenyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc(CCN2c3ccc(C)cc3C3CN(C)CCC32)cc1
InChIInChI=1S/C22H28N2/c1-16-4-7-18(8-5-16)10-13-24-21-9-6-17(2)14-19(21)20-15-23(3)12-11-22(20)24/h4-9,14,20,22H,10-13,15H2,1-3H3
InChIKeyAGKIDRUIZFDYDF-UHFFFAOYSA-N
XLogP4.15
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-5-[2-(4-methylphenyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 2,8-dimethyl-5-[2-(4-methylphenyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole (CID 58147031) is 2,8-dimethyl-5-[2-(4-methylphenyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 2,8-dimethyl-5-[2-(4-methylphenyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 2,8-dimethyl-5-[2-(4-methylphenyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole is Cc1ccc(CCN2c3ccc(C)cc3C3CN(C)CCC32)cc1.
What is the InChIKey of 2,8-dimethyl-5-[2-(4-methylphenyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The InChIKey is AGKIDRUIZFDYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2/c1-16-4-7-18(8-5-16)10-13-24-21-9-6-17(2)14-19(21)20-15-23(3)12-11-22(20)24/h4-9,14,20,22H,10-13,15H2,1-3H3.
What are the key properties of 2,8-dimethyl-5-[2-(4-methylphenyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
2,8-dimethyl-5-[2-(4-methylphenyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole has a molecular weight of 320.48 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-5-[2-(4-methylphenyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 58147031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).