2-(4-propan-2-ylphenyl)-1-prop-2-ynylindole

C20H19N — CID 170136019

IUPAC2-(4-propan-2-ylphenyl)-1-prop-2-ynylindole
SMILESC#CCn1c(-c2ccc(C(C)C)cc2)cc2ccccc21
InChIInChI=1S/C20H19N/c1-4-13-21-19-8-6-5-7-18(19)14-20(21)17-11-9-16(10-12-17)15(2)3/h1,5-12,14-15H,13H2,2-3H3
InChIKeyKQPKDLYGRVSGKP-UHFFFAOYSA-N
MW273.38 g/mol
LogP5.06
Rot. Bonds3

About 2-(4-propan-2-ylphenyl)-1-prop-2-ynylindole

2-(4-propan-2-ylphenyl)-1-prop-2-ynylindole (PubChem CID 170136019) has the molecular formula C20H19N and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-(4-propan-2-ylphenyl)-1-prop-2-ynylindole.

Molecular Properties

Compound Name2-(4-propan-2-ylphenyl)-1-prop-2-ynylindole
PubChem CID170136019
Molecular FormulaC20H19N
Molecular Weight273.38 g/mol
Exact Mass273.15
IUPAC Name2-(4-propan-2-ylphenyl)-1-prop-2-ynylindole
SMILESC#CCn1c(-c2ccc(C(C)C)cc2)cc2ccccc21
InChIInChI=1S/C20H19N/c1-4-13-21-19-8-6-5-7-18(19)14-20(21)17-11-9-16(10-12-17)15(2)3/h1,5-12,14-15H,13H2,2-3H3
InChIKeyKQPKDLYGRVSGKP-UHFFFAOYSA-N
XLogP5.06
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.38
LogP ≤ 55.06
H-Bond Donors ≤ 50
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-(4-propan-2-ylphenyl)-1-prop-2-ynylindole?
The IUPAC name of 2-(4-propan-2-ylphenyl)-1-prop-2-ynylindole (CID 170136019) is 2-(4-propan-2-ylphenyl)-1-prop-2-ynylindole.
What is the SMILES notation for 2-(4-propan-2-ylphenyl)-1-prop-2-ynylindole?
The canonical SMILES for 2-(4-propan-2-ylphenyl)-1-prop-2-ynylindole is C#CCn1c(-c2ccc(C(C)C)cc2)cc2ccccc21.
What is the InChIKey of 2-(4-propan-2-ylphenyl)-1-prop-2-ynylindole?
The InChIKey is KQPKDLYGRVSGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N/c1-4-13-21-19-8-6-5-7-18(19)14-20(21)17-11-9-16(10-12-17)15(2)3/h1,5-12,14-15H,13H2,2-3H3.
What are the key properties of 2-(4-propan-2-ylphenyl)-1-prop-2-ynylindole?
2-(4-propan-2-ylphenyl)-1-prop-2-ynylindole has a molecular weight of 273.38 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylphenyl)-1-prop-2-ynylindole is sourced from PubChem (CID 170136019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).