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

C21H26N2 — CID 58147000

IUPAC2,8-dimethyl-5-(2-phenylethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2CCc1ccccc1
InChIInChI=1S/C21H26N2/c1-16-8-9-20-18(14-16)19-15-22(2)12-11-21(19)23(20)13-10-17-6-4-3-5-7-17/h3-9,14,19,21H,10-13,15H2,1-2H3
InChIKeyXZJDWYNRECCARX-UHFFFAOYSA-N
MW306.45 g/mol
LogP3.85
Rot. Bonds3

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

2,8-dimethyl-5-(2-phenylethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole (PubChem CID 58147000) has the molecular formula C21H26N2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 2,8-dimethyl-5-(2-phenylethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name2,8-dimethyl-5-(2-phenylethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
PubChem CID58147000
Molecular FormulaC21H26N2
Molecular Weight306.45 g/mol
Exact Mass306.21
IUPAC Name2,8-dimethyl-5-(2-phenylethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2CCc1ccccc1
InChIInChI=1S/C21H26N2/c1-16-8-9-20-18(14-16)19-15-22(2)12-11-21(19)23(20)13-10-17-6-4-3-5-7-17/h3-9,14,19,21H,10-13,15H2,1-2H3
InChIKeyXZJDWYNRECCARX-UHFFFAOYSA-N
XLogP3.85
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.85
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-phenylethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 2,8-dimethyl-5-(2-phenylethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole (CID 58147000) is 2,8-dimethyl-5-(2-phenylethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 2,8-dimethyl-5-(2-phenylethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 2,8-dimethyl-5-(2-phenylethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole is Cc1ccc2c(c1)C1CN(C)CCC1N2CCc1ccccc1.
What is the InChIKey of 2,8-dimethyl-5-(2-phenylethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The InChIKey is XZJDWYNRECCARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2/c1-16-8-9-20-18(14-16)19-15-22(2)12-11-21(19)23(20)13-10-17-6-4-3-5-7-17/h3-9,14,19,21H,10-13,15H2,1-2H3.
What are the key properties of 2,8-dimethyl-5-(2-phenylethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
2,8-dimethyl-5-(2-phenylethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole has a molecular weight of 306.45 g/mol, XLogP of 3.85, 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-phenylethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 58147000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).