(E)-3-(1-acetyl-2,3-dihydroindol-6-yl)prop-2-enoic acid

C13H13NO3 — CID 70687221

IUPAC(E)-3-(1-acetyl-2,3-dihydroindol-6-yl)prop-2-enoic acid
SMILESCC(=O)N1CCc2ccc(/C=C/C(=O)O)cc21
InChIInChI=1S/C13H13NO3/c1-9(15)14-7-6-11-4-2-10(8-12(11)14)3-5-13(16)17/h2-5,8H,6-7H2,1H3,(H,16,17)/b5-3+
InChIKeyCNJYGMATMVTBQC-HWKANZROSA-N
MW231.25 g/mol
LogP1.69
Rot. Bonds2

About (E)-3-(1-acetyl-2,3-dihydroindol-6-yl)prop-2-enoic acid

(E)-3-(1-acetyl-2,3-dihydroindol-6-yl)prop-2-enoic acid (PubChem CID 70687221) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is (E)-3-(1-acetyl-2,3-dihydroindol-6-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1-acetyl-2,3-dihydroindol-6-yl)prop-2-enoic acid
PubChem CID70687221
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name(E)-3-(1-acetyl-2,3-dihydroindol-6-yl)prop-2-enoic acid
SMILESCC(=O)N1CCc2ccc(/C=C/C(=O)O)cc21
InChIInChI=1S/C13H13NO3/c1-9(15)14-7-6-11-4-2-10(8-12(11)14)3-5-13(16)17/h2-5,8H,6-7H2,1H3,(H,16,17)/b5-3+
InChIKeyCNJYGMATMVTBQC-HWKANZROSA-N
XLogP1.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-acetyl-2,3-dihydroindole-6-carboxylic acid
CID 82609550
3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoic acid
CID 71362115
7-[(E)-2-carboxyethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 70302477
1-(6-isocyano-2,3-dihydroindol-1-yl)ethanone
CID 59468783
3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enoic acid
CID 57367649
1-(1-acetyl-2,3-dihydroindol-6-yl)cyclopropane-1-carboxylic acid
CID 117364823
1-(6-phenylsulfanyl-2,3-dihydroindol-1-yl)ethanone
CID 132598085
3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)prop-2-enoic acid
CID 169460890
1-acetyl-2,3-dihydroindole-6-carboxamide;2,2,2-trifluoroacetic acid
CID 172687576
3-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 76936194
(E)-N-(1-acetyl-2,3-dihydroindol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 30296698
5-(1-acetyl-2,3-dihydroindol-6-yl)-1-methylpyrazole-3-carboxylic acid
CID 117459383

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-acetyl-2,3-dihydroindol-6-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1-acetyl-2,3-dihydroindol-6-yl)prop-2-enoic acid (CID 70687221) is (E)-3-(1-acetyl-2,3-dihydroindol-6-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1-acetyl-2,3-dihydroindol-6-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1-acetyl-2,3-dihydroindol-6-yl)prop-2-enoic acid is CC(=O)N1CCc2ccc(/C=C/C(=O)O)cc21.
What is the InChIKey of (E)-3-(1-acetyl-2,3-dihydroindol-6-yl)prop-2-enoic acid?
The InChIKey is CNJYGMATMVTBQC-HWKANZROSA-N. The full InChI is InChI=1S/C13H13NO3/c1-9(15)14-7-6-11-4-2-10(8-12(11)14)3-5-13(16)17/h2-5,8H,6-7H2,1H3,(H,16,17)/b5-3+.
What are the key properties of (E)-3-(1-acetyl-2,3-dihydroindol-6-yl)prop-2-enoic acid?
(E)-3-(1-acetyl-2,3-dihydroindol-6-yl)prop-2-enoic acid has a molecular weight of 231.25 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-acetyl-2,3-dihydroindol-6-yl)prop-2-enoic acid is sourced from PubChem (CID 70687221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).