1-(4-propan-2-ylindol-1-yl)prop-2-en-1-one

C14H15NO — CID 139528285

IUPAC1-(4-propan-2-ylindol-1-yl)prop-2-en-1-one
SMILESC=CC(=O)n1ccc2c(C(C)C)cccc21
InChIInChI=1S/C14H15NO/c1-4-14(16)15-9-8-12-11(10(2)3)6-5-7-13(12)15/h4-10H,1H2,2-3H3
InChIKeySHEJYYWPYIQCIF-UHFFFAOYSA-N
MW213.28 g/mol
LogP3.59
Rot. Bonds2

About 1-(4-propan-2-ylindol-1-yl)prop-2-en-1-one

1-(4-propan-2-ylindol-1-yl)prop-2-en-1-one (PubChem CID 139528285) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is 1-(4-propan-2-ylindol-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-propan-2-ylindol-1-yl)prop-2-en-1-one
PubChem CID139528285
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name1-(4-propan-2-ylindol-1-yl)prop-2-en-1-one
SMILESC=CC(=O)n1ccc2c(C(C)C)cccc21
InChIInChI=1S/C14H15NO/c1-4-14(16)15-9-8-12-11(10(2)3)6-5-7-13(12)15/h4-10H,1H2,2-3H3
InChIKeySHEJYYWPYIQCIF-UHFFFAOYSA-N
XLogP3.59
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylindol-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(4-propan-2-ylindol-1-yl)prop-2-en-1-one (CID 139528285) is 1-(4-propan-2-ylindol-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-propan-2-ylindol-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(4-propan-2-ylindol-1-yl)prop-2-en-1-one is C=CC(=O)n1ccc2c(C(C)C)cccc21.
What is the InChIKey of 1-(4-propan-2-ylindol-1-yl)prop-2-en-1-one?
The InChIKey is SHEJYYWPYIQCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO/c1-4-14(16)15-9-8-12-11(10(2)3)6-5-7-13(12)15/h4-10H,1H2,2-3H3.
What are the key properties of 1-(4-propan-2-ylindol-1-yl)prop-2-en-1-one?
1-(4-propan-2-ylindol-1-yl)prop-2-en-1-one has a molecular weight of 213.28 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylindol-1-yl)prop-2-en-1-one is sourced from PubChem (CID 139528285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).