2-methyl-5-(2-phenylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole

C20H18N2 — CID 58147097

IUPAC2-methyl-5-(2-phenylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCN1CCc2c(c3ccccc3n2C#Cc2ccccc2)C1
InChIInChI=1S/C20H18N2/c1-21-13-12-20-18(15-21)17-9-5-6-10-19(17)22(20)14-11-16-7-3-2-4-8-16/h2-10H,12-13,15H2,1H3
InChIKeyXQOOIUOWFLBMEA-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.49
Rot. Bonds

About 2-methyl-5-(2-phenylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole

2-methyl-5-(2-phenylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 58147097) has the molecular formula C20H18N2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-methyl-5-(2-phenylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name2-methyl-5-(2-phenylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID58147097
Molecular FormulaC20H18N2
Molecular Weight286.38 g/mol
Exact Mass286.15
IUPAC Name2-methyl-5-(2-phenylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCN1CCc2c(c3ccccc3n2C#Cc2ccccc2)C1
InChIInChI=1S/C20H18N2/c1-21-13-12-20-18(15-21)17-9-5-6-10-19(17)22(20)14-11-16-7-3-2-4-8-16/h2-10H,12-13,15H2,1H3
InChIKeyXQOOIUOWFLBMEA-UHFFFAOYSA-N
XLogP3.49
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.49
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 2-methyl-5-(2-phenylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 2-methyl-5-(2-phenylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 58147097) is 2-methyl-5-(2-phenylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 2-methyl-5-(2-phenylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 2-methyl-5-(2-phenylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole is CN1CCc2c(c3ccccc3n2C#Cc2ccccc2)C1.
What is the InChIKey of 2-methyl-5-(2-phenylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is XQOOIUOWFLBMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2/c1-21-13-12-20-18(15-21)17-9-5-6-10-19(17)22(20)14-11-16-7-3-2-4-8-16/h2-10H,12-13,15H2,1H3.
What are the key properties of 2-methyl-5-(2-phenylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
2-methyl-5-(2-phenylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 286.38 g/mol, XLogP of 3.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2-phenylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 58147097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).