(E)-3-(5-acetamido-1H-indol-2-yl)prop-2-enoic acid

C13H12N2O3 — CID 10752794

IUPAC(E)-3-(5-acetamido-1H-indol-2-yl)prop-2-enoic acid
SMILESCC(=O)Nc1ccc2[nH]c(/C=C/C(=O)O)cc2c1
InChIInChI=1S/C13H12N2O3/c1-8(16)14-10-2-4-12-9(6-10)7-11(15-12)3-5-13(17)18/h2-7,15H,1H3,(H,14,16)(H,17,18)/b5-3+
InChIKeySWYBZVHYBMBHJS-HWKANZROSA-N
MW244.25 g/mol
LogP2.22
Rot. Bonds3

About (E)-3-(5-acetamido-1H-indol-2-yl)prop-2-enoic acid

(E)-3-(5-acetamido-1H-indol-2-yl)prop-2-enoic acid (PubChem CID 10752794) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is (E)-3-(5-acetamido-1H-indol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-acetamido-1H-indol-2-yl)prop-2-enoic acid
PubChem CID10752794
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name(E)-3-(5-acetamido-1H-indol-2-yl)prop-2-enoic acid
SMILESCC(=O)Nc1ccc2[nH]c(/C=C/C(=O)O)cc2c1
InChIInChI=1S/C13H12N2O3/c1-8(16)14-10-2-4-12-9(6-10)7-11(15-12)3-5-13(17)18/h2-7,15H,1H3,(H,14,16)(H,17,18)/b5-3+
InChIKeySWYBZVHYBMBHJS-HWKANZROSA-N
XLogP2.22
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(6-fluoro-1H-indol-2-yl)prop-2-enoic acid
CID 84739841
1-[2-[(E)-3,3,3-trifluoroprop-1-enyl]-1H-indol-5-yl]ethanone
CID 132942638
(Z)-3-(5-methyl-1H-indol-2-yl)prop-2-enamide
CID 170878076
4-(dimethylamino)-N-[2-[(E)-3-oxoprop-1-enyl]-1H-indol-5-yl]benzamide
CID 155366163
5-(2-carboxyethenyl)-1H-indole-2-carboxylic acid
CID 169460950
N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)acetamide
CID 60700393
5-[(4-acetylbenzoyl)amino]-1H-indole-2-carboxylic acid
CID 59365027
5-[3-(4-methoxyphenyl)prop-2-enoylamino]-1H-indole-2-carboxylic acid
CID 155026003
(E)-3-[3-(methylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340518
2-acetamido-3-methyl-N-(2-methyl-1H-indol-5-yl)butanamide
CID 86929104
N-[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-1H-indol-5-yl]acetamide
CID 139794666
N-(2-formyl-1H-indol-5-yl)-1-benzofuran-2-carboxamide
CID 22105402

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-acetamido-1H-indol-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-acetamido-1H-indol-2-yl)prop-2-enoic acid (CID 10752794) is (E)-3-(5-acetamido-1H-indol-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-acetamido-1H-indol-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-acetamido-1H-indol-2-yl)prop-2-enoic acid is CC(=O)Nc1ccc2[nH]c(/C=C/C(=O)O)cc2c1.
What is the InChIKey of (E)-3-(5-acetamido-1H-indol-2-yl)prop-2-enoic acid?
The InChIKey is SWYBZVHYBMBHJS-HWKANZROSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-8(16)14-10-2-4-12-9(6-10)7-11(15-12)3-5-13(17)18/h2-7,15H,1H3,(H,14,16)(H,17,18)/b5-3+.
What are the key properties of (E)-3-(5-acetamido-1H-indol-2-yl)prop-2-enoic acid?
(E)-3-(5-acetamido-1H-indol-2-yl)prop-2-enoic acid has a molecular weight of 244.25 g/mol, XLogP of 2.22, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-acetamido-1H-indol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 10752794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).