2-methyl-3-[4-(2-phenylethynyl)-3,6-dihydro-2H-pyridin-1-yl]-1H-indole

C22H20N2 — CID 54442889

IUPAC2-methyl-3-[4-(2-phenylethynyl)-3,6-dihydro-2H-pyridin-1-yl]-1H-indole
SMILESCc1[nH]c2ccccc2c1N1CC=C(C#Cc2ccccc2)CC1
InChIInChI=1S/C22H20N2/c1-17-22(20-9-5-6-10-21(20)23-17)24-15-13-19(14-16-24)12-11-18-7-3-2-4-8-18/h2-10,13,23H,14-16H2,1H3
InChIKeyWPJWUPDWLBGBIR-UHFFFAOYSA-N
MW312.42 g/mol
LogP4.66
Rot. Bonds1

About 2-methyl-3-[4-(2-phenylethynyl)-3,6-dihydro-2H-pyridin-1-yl]-1H-indole

2-methyl-3-[4-(2-phenylethynyl)-3,6-dihydro-2H-pyridin-1-yl]-1H-indole (PubChem CID 54442889) has the molecular formula C22H20N2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 2-methyl-3-[4-(2-phenylethynyl)-3,6-dihydro-2H-pyridin-1-yl]-1H-indole.

Molecular Properties

Compound Name2-methyl-3-[4-(2-phenylethynyl)-3,6-dihydro-2H-pyridin-1-yl]-1H-indole
PubChem CID54442889
Molecular FormulaC22H20N2
Molecular Weight312.42 g/mol
Exact Mass312.16
IUPAC Name2-methyl-3-[4-(2-phenylethynyl)-3,6-dihydro-2H-pyridin-1-yl]-1H-indole
SMILESCc1[nH]c2ccccc2c1N1CC=C(C#Cc2ccccc2)CC1
InChIInChI=1S/C22H20N2/c1-17-22(20-9-5-6-10-21(20)23-17)24-15-13-19(14-16-24)12-11-18-7-3-2-4-8-18/h2-10,13,23H,14-16H2,1H3
InChIKeyWPJWUPDWLBGBIR-UHFFFAOYSA-N
XLogP4.66
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-3-[4-(2-phenylethynyl)-3,6-dihydro-2H-pyridin-1-yl]-1H-indole?
The IUPAC name of 2-methyl-3-[4-(2-phenylethynyl)-3,6-dihydro-2H-pyridin-1-yl]-1H-indole (CID 54442889) is 2-methyl-3-[4-(2-phenylethynyl)-3,6-dihydro-2H-pyridin-1-yl]-1H-indole.
What is the SMILES notation for 2-methyl-3-[4-(2-phenylethynyl)-3,6-dihydro-2H-pyridin-1-yl]-1H-indole?
The canonical SMILES for 2-methyl-3-[4-(2-phenylethynyl)-3,6-dihydro-2H-pyridin-1-yl]-1H-indole is Cc1[nH]c2ccccc2c1N1CC=C(C#Cc2ccccc2)CC1.
What is the InChIKey of 2-methyl-3-[4-(2-phenylethynyl)-3,6-dihydro-2H-pyridin-1-yl]-1H-indole?
The InChIKey is WPJWUPDWLBGBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2/c1-17-22(20-9-5-6-10-21(20)23-17)24-15-13-19(14-16-24)12-11-18-7-3-2-4-8-18/h2-10,13,23H,14-16H2,1H3.
What are the key properties of 2-methyl-3-[4-(2-phenylethynyl)-3,6-dihydro-2H-pyridin-1-yl]-1H-indole?
2-methyl-3-[4-(2-phenylethynyl)-3,6-dihydro-2H-pyridin-1-yl]-1H-indole has a molecular weight of 312.42 g/mol, XLogP of 4.66, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(2-phenylethynyl)-3,6-dihydro-2H-pyridin-1-yl]-1H-indole is sourced from PubChem (CID 54442889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).