9-[2-(3,4-dimethylphenyl)ethynyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole

C23H24N2 — CID 122625842

IUPAC9-[2-(3,4-dimethylphenyl)ethynyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole
SMILESCc1ccc2c(c1)c1c(n2C#Cc2ccc(C)c(C)c2)CN(C)CC1
InChIInChI=1S/C23H24N2/c1-16-5-8-22-21(13-16)20-10-11-24(4)15-23(20)25(22)12-9-19-7-6-17(2)18(3)14-19/h5-8,13-14H,10-11,15H2,1-4H3
InChIKeyOKWLWGPIINKEPJ-UHFFFAOYSA-N
MW328.46 g/mol
LogP4.41
Rot. Bonds

About 9-[2-(3,4-dimethylphenyl)ethynyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole

9-[2-(3,4-dimethylphenyl)ethynyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole (PubChem CID 122625842) has the molecular formula C23H24N2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 9-[2-(3,4-dimethylphenyl)ethynyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name9-[2-(3,4-dimethylphenyl)ethynyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole
PubChem CID122625842
Molecular FormulaC23H24N2
Molecular Weight328.46 g/mol
Exact Mass328.19
IUPAC Name9-[2-(3,4-dimethylphenyl)ethynyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole
SMILESCc1ccc2c(c1)c1c(n2C#Cc2ccc(C)c(C)c2)CN(C)CC1
InChIInChI=1S/C23H24N2/c1-16-5-8-22-21(13-16)20-10-11-24(4)15-23(20)25(22)12-9-19-7-6-17(2)18(3)14-19/h5-8,13-14H,10-11,15H2,1-4H3
InChIKeyOKWLWGPIINKEPJ-UHFFFAOYSA-N
XLogP4.41
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(3,4-dimethylphenyl)ethynyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 9-[2-(3,4-dimethylphenyl)ethynyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole (CID 122625842) is 9-[2-(3,4-dimethylphenyl)ethynyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 9-[2-(3,4-dimethylphenyl)ethynyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 9-[2-(3,4-dimethylphenyl)ethynyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole is Cc1ccc2c(c1)c1c(n2C#Cc2ccc(C)c(C)c2)CN(C)CC1.
What is the InChIKey of 9-[2-(3,4-dimethylphenyl)ethynyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole?
The InChIKey is OKWLWGPIINKEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2/c1-16-5-8-22-21(13-16)20-10-11-24(4)15-23(20)25(22)12-9-19-7-6-17(2)18(3)14-19/h5-8,13-14H,10-11,15H2,1-4H3.
What are the key properties of 9-[2-(3,4-dimethylphenyl)ethynyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole?
9-[2-(3,4-dimethylphenyl)ethynyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole has a molecular weight of 328.46 g/mol, XLogP of 4.41, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(3,4-dimethylphenyl)ethynyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 122625842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).