1-[3-(4-tert-butylphenyl)prop-2-ynyl]indole

C21H21N — CID 165179819

IUPAC1-[3-(4-tert-butylphenyl)prop-2-ynyl]indole
SMILESCC(C)(C)c1ccc(C#CCn2ccc3ccccc32)cc1
InChIInChI=1S/C21H21N/c1-21(2,3)19-12-10-17(11-13-19)7-6-15-22-16-14-18-8-4-5-9-20(18)22/h4-5,8-14,16H,15H2,1-3H3
InChIKeyUUKWTIMVZAWRFT-UHFFFAOYSA-N
MW287.41 g/mol
LogP4.99
Rot. Bonds1

About 1-[3-(4-tert-butylphenyl)prop-2-ynyl]indole

1-[3-(4-tert-butylphenyl)prop-2-ynyl]indole (PubChem CID 165179819) has the molecular formula C21H21N and a molecular weight of 287.41 g/mol. Its IUPAC name is 1-[3-(4-tert-butylphenyl)prop-2-ynyl]indole.

Molecular Properties

Compound Name1-[3-(4-tert-butylphenyl)prop-2-ynyl]indole
PubChem CID165179819
Molecular FormulaC21H21N
Molecular Weight287.41 g/mol
Exact Mass287.17
IUPAC Name1-[3-(4-tert-butylphenyl)prop-2-ynyl]indole
SMILESCC(C)(C)c1ccc(C#CCn2ccc3ccccc32)cc1
InChIInChI=1S/C21H21N/c1-21(2,3)19-12-10-17(11-13-19)7-6-15-22-16-14-18-8-4-5-9-20(18)22/h4-5,8-14,16H,15H2,1-3H3
InChIKeyUUKWTIMVZAWRFT-UHFFFAOYSA-N
XLogP4.99
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 54.99
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 1-[3-(4-tert-butylphenyl)prop-2-ynyl]indole?
The IUPAC name of 1-[3-(4-tert-butylphenyl)prop-2-ynyl]indole (CID 165179819) is 1-[3-(4-tert-butylphenyl)prop-2-ynyl]indole.
What is the SMILES notation for 1-[3-(4-tert-butylphenyl)prop-2-ynyl]indole?
The canonical SMILES for 1-[3-(4-tert-butylphenyl)prop-2-ynyl]indole is CC(C)(C)c1ccc(C#CCn2ccc3ccccc32)cc1.
What is the InChIKey of 1-[3-(4-tert-butylphenyl)prop-2-ynyl]indole?
The InChIKey is UUKWTIMVZAWRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N/c1-21(2,3)19-12-10-17(11-13-19)7-6-15-22-16-14-18-8-4-5-9-20(18)22/h4-5,8-14,16H,15H2,1-3H3.
What are the key properties of 1-[3-(4-tert-butylphenyl)prop-2-ynyl]indole?
1-[3-(4-tert-butylphenyl)prop-2-ynyl]indole has a molecular weight of 287.41 g/mol, XLogP of 4.99, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-tert-butylphenyl)prop-2-ynyl]indole is sourced from PubChem (CID 165179819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).