1-(1H-indol-4-yl)prop-2-en-1-one

C11H9NO — CID 13333007

IUPAC1-(1H-indol-4-yl)prop-2-en-1-one
SMILESC=CC(=O)c1cccc2[nH]ccc12
InChIInChI=1S/C11H9NO/c1-2-11(13)9-4-3-5-10-8(9)6-7-12-10/h2-7,12H,1H2
InChIKeyKYLOZDKSJFPSQK-UHFFFAOYSA-N
MW171.20 g/mol
LogP2.54
Rot. Bonds2

About 1-(1H-indol-4-yl)prop-2-en-1-one

1-(1H-indol-4-yl)prop-2-en-1-one (PubChem CID 13333007) has the molecular formula C11H9NO and a molecular weight of 171.20 g/mol. Its IUPAC name is 1-(1H-indol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(1H-indol-4-yl)prop-2-en-1-one
PubChem CID13333007
Molecular FormulaC11H9NO
Molecular Weight171.20 g/mol
Exact Mass171.07
IUPAC Name1-(1H-indol-4-yl)prop-2-en-1-one
SMILESC=CC(=O)c1cccc2[nH]ccc12
InChIInChI=1S/C11H9NO/c1-2-11(13)9-4-3-5-10-8(9)6-7-12-10/h2-7,12H,1H2
InChIKeyKYLOZDKSJFPSQK-UHFFFAOYSA-N
XLogP2.54
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1H-indol-3-yl)prop-2-en-1-one
CID 15122794
1H-indole-4-carbonyl bromide
CID 175285982
1H-indole-4-carboxylate
CID 6951562
1H-indole-4-carbohydrazide
CID 43316644
tert-butyl 1H-indole-4-carboxylate
CID 11206721
(4-methoxyphenyl) 1H-indole-4-carboxylate
CID 150869217
azepan-1-yl(1H-indol-4-yl)methanone
CID 43582350
fluoro N-(1H-indol-4-yl)carbamate
CID 174803649
N-(2-prop-2-enylsulfanylethyl)-1H-indole-4-carboxamide
CID 75423925
1H-indol-4-ol
CID 102220556
1-(5-methylnaphthalen-1-yl)prop-2-en-1-one
CID 89106757
N-(2,6-dichlorophenyl)-1H-indole-4-carboxamide
CID 65499059

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-4-yl)prop-2-en-1-one?
The IUPAC name of 1-(1H-indol-4-yl)prop-2-en-1-one (CID 13333007) is 1-(1H-indol-4-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(1H-indol-4-yl)prop-2-en-1-one?
The canonical SMILES for 1-(1H-indol-4-yl)prop-2-en-1-one is C=CC(=O)c1cccc2[nH]ccc12.
What is the InChIKey of 1-(1H-indol-4-yl)prop-2-en-1-one?
The InChIKey is KYLOZDKSJFPSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO/c1-2-11(13)9-4-3-5-10-8(9)6-7-12-10/h2-7,12H,1H2.
What are the key properties of 1-(1H-indol-4-yl)prop-2-en-1-one?
1-(1H-indol-4-yl)prop-2-en-1-one has a molecular weight of 171.20 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 13333007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).