(E)-4-(2-methyl-1H-indol-3-yl)but-3-en-2-one

C13H13NO — CID 960498

IUPAC(E)-4-(2-methyl-1H-indol-3-yl)but-3-en-2-one
SMILESCC(=O)/C=C/c1c(C)[nH]c2ccccc12
InChIInChI=1S/C13H13NO/c1-9(15)7-8-11-10(2)14-13-6-4-3-5-12(11)13/h3-8,14H,1-2H3/b8-7+
InChIKeyHEUKINGIVXTFHM-BQYQJAHWSA-N
MW199.25 g/mol
LogP3.08
Rot. Bonds2

About (E)-4-(2-methyl-1H-indol-3-yl)but-3-en-2-one

(E)-4-(2-methyl-1H-indol-3-yl)but-3-en-2-one (PubChem CID 960498) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is (E)-4-(2-methyl-1H-indol-3-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(2-methyl-1H-indol-3-yl)but-3-en-2-one
PubChem CID960498
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name(E)-4-(2-methyl-1H-indol-3-yl)but-3-en-2-one
SMILESCC(=O)/C=C/c1c(C)[nH]c2ccccc12
InChIInChI=1S/C13H13NO/c1-9(15)7-8-11-10(2)14-13-6-4-3-5-12(11)13/h3-8,14H,1-2H3/b8-7+
InChIKeyHEUKINGIVXTFHM-BQYQJAHWSA-N
XLogP3.08
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 53.08
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

(E)-2-methyl-3-(2-methyl-1H-indol-3-yl)prop-2-enoic acid
CID 116866126
(E)-4-(11-azatetracyclo[8.7.0.02,8.012,17]heptadeca-1,3,5,7,9,12,14,16-octaen-9-yl)but-3-en-2-one
CID 101244278
(E)-6-(2-methyl-1H-indol-3-yl)hex-5-enoic acid
CID 82293705
(E)-4-(2-methyl-1H-indol-3-yl)pent-3-en-2-one
CID 66575320
4,4-bis(2-methyl-1H-indol-3-yl)but-3-en-2-one
CID 134840474
tert-butyl N-[3-(2-methyl-1H-indol-3-yl)prop-2-enyl]carbamate
CID 169468877
2-methyl-3-[(E)-3-phenylprop-1-enyl]-1H-indole
CID 132502200
N-[(2-methyl-1H-indol-3-yl)methylidene]prop-2-enamide
CID 175538541
2-methyl-1H-indole-3-sulfonic acid
CID 54301014
2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole chloride
CID 45488273
N-methyl-N-[1-methyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]quinolin-1-ium-4-yl]acetamide
CID 71818828
(E)-4-(3,6-dihydropyrrolo[2,3-c]carbazol-1-yl)but-3-en-2-one
CID 12648620

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-methyl-1H-indol-3-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(2-methyl-1H-indol-3-yl)but-3-en-2-one (CID 960498) is (E)-4-(2-methyl-1H-indol-3-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(2-methyl-1H-indol-3-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(2-methyl-1H-indol-3-yl)but-3-en-2-one is CC(=O)/C=C/c1c(C)[nH]c2ccccc12.
What is the InChIKey of (E)-4-(2-methyl-1H-indol-3-yl)but-3-en-2-one?
The InChIKey is HEUKINGIVXTFHM-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H13NO/c1-9(15)7-8-11-10(2)14-13-6-4-3-5-12(11)13/h3-8,14H,1-2H3/b8-7+.
What are the key properties of (E)-4-(2-methyl-1H-indol-3-yl)but-3-en-2-one?
(E)-4-(2-methyl-1H-indol-3-yl)but-3-en-2-one has a molecular weight of 199.25 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-methyl-1H-indol-3-yl)but-3-en-2-one is sourced from PubChem (CID 960498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).