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

C14H15NO — CID 66575320

IUPAC(E)-4-(2-methyl-1H-indol-3-yl)pent-3-en-2-one
SMILESCC(=O)/C=C(\C)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C14H15NO/c1-9(8-10(2)16)14-11(3)15-13-7-5-4-6-12(13)14/h4-8,15H,1-3H3/b9-8+
InChIKeySZCXRQNSROJSIQ-CMDGGOBGSA-N
MW213.28 g/mol
LogP3.47
Rot. Bonds2

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

(E)-4-(2-methyl-1H-indol-3-yl)pent-3-en-2-one (PubChem CID 66575320) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is (E)-4-(2-methyl-1H-indol-3-yl)pent-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(2-methyl-1H-indol-3-yl)pent-3-en-2-one
PubChem CID66575320
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name(E)-4-(2-methyl-1H-indol-3-yl)pent-3-en-2-one
SMILESCC(=O)/C=C(\C)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C14H15NO/c1-9(8-10(2)16)14-11(3)15-13-7-5-4-6-12(13)14/h4-8,15H,1-3H3/b9-8+
InChIKeySZCXRQNSROJSIQ-CMDGGOBGSA-N
XLogP3.47
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 53.47
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

4,4-bis(2-methyl-1H-indol-3-yl)but-3-en-2-one
CID 134840474
CID 170645728
CID 170645728
(E)-6-(2-methyl-1H-indol-3-yl)hept-5-enoic acid
CID 82299974
methyl 2-methyl-1H-indole-3-carboxylate
CID 594174
N,2-dimethyl-1H-indole-3-carboxamide
CID 20800690
(2-methyl-1H-indol-3-yl)-(2-methylphenyl)methanone
CID 43339223
(E)-4-(2-methyl-1H-indol-3-yl)but-3-en-2-one
CID 960498
(2S)-2-chloro-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 2405282
(Z)-5,5-dimethyl-3-(2-methyl-1H-indol-3-yl)hex-2-enoic acid
CID 82306158
1-(2-methyl-1H-indol-3-yl)-2-phenylethanone
CID 15577659
2-(dimethylamino)-1-(2-methyl-1H-indol-3-yl)ethanone
CID 804946
(E)-3-cyclopentyl-3-(2-methyl-1H-indol-3-yl)prop-2-enoic acid
CID 82305589

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-methyl-1H-indol-3-yl)pent-3-en-2-one?
The IUPAC name of (E)-4-(2-methyl-1H-indol-3-yl)pent-3-en-2-one (CID 66575320) is (E)-4-(2-methyl-1H-indol-3-yl)pent-3-en-2-one.
What is the SMILES notation for (E)-4-(2-methyl-1H-indol-3-yl)pent-3-en-2-one?
The canonical SMILES for (E)-4-(2-methyl-1H-indol-3-yl)pent-3-en-2-one is CC(=O)/C=C(\C)c1c(C)[nH]c2ccccc12.
What is the InChIKey of (E)-4-(2-methyl-1H-indol-3-yl)pent-3-en-2-one?
The InChIKey is SZCXRQNSROJSIQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H15NO/c1-9(8-10(2)16)14-11(3)15-13-7-5-4-6-12(13)14/h4-8,15H,1-3H3/b9-8+.
What are the key properties of (E)-4-(2-methyl-1H-indol-3-yl)pent-3-en-2-one?
(E)-4-(2-methyl-1H-indol-3-yl)pent-3-en-2-one has a molecular weight of 213.28 g/mol, XLogP of 3.47, 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)pent-3-en-2-one is sourced from PubChem (CID 66575320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).