3-(2-methoxycarbonyl-1H-indol-6-yl)prop-2-enoic acid

C13H11NO4 — CID 169461056

IUPAC3-(2-methoxycarbonyl-1H-indol-6-yl)prop-2-enoic acid
SMILESCOC(=O)c1cc2ccc(C=CC(=O)O)cc2[nH]1
InChIInChI=1S/C13H11NO4/c1-18-13(17)11-7-9-4-2-8(3-5-12(15)16)6-10(9)14-11/h2-7,14H,1H3,(H,15,16)
InChIKeyDESYETOLQYKKGF-UHFFFAOYSA-N
MW245.23 g/mol
LogP2.05
Rot. Bonds3

About 3-(2-methoxycarbonyl-1H-indol-6-yl)prop-2-enoic acid

3-(2-methoxycarbonyl-1H-indol-6-yl)prop-2-enoic acid (PubChem CID 169461056) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is 3-(2-methoxycarbonyl-1H-indol-6-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-methoxycarbonyl-1H-indol-6-yl)prop-2-enoic acid
PubChem CID169461056
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Name3-(2-methoxycarbonyl-1H-indol-6-yl)prop-2-enoic acid
SMILESCOC(=O)c1cc2ccc(C=CC(=O)O)cc2[nH]1
InChIInChI=1S/C13H11NO4/c1-18-13(17)11-7-9-4-2-8(3-5-12(15)16)6-10(9)14-11/h2-7,14H,1H3,(H,15,16)
InChIKeyDESYETOLQYKKGF-UHFFFAOYSA-N
XLogP2.05
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(2-carboxyethenyl)-1H-indole-2-carboxylic acid
CID 169460952
methyl 6-(4-bromobut-1-enyl)-1H-indole-2-carboxylate
CID 170498387
methyl 6-(4-acetamidobut-1-enyl)-1H-indole-2-carboxylate
CID 170489634
5-(2-carboxyethenyl)-1H-indole-2-carboxylic acid
CID 169460950
3-(3-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid
CID 169460774
3-(3-amino-4-methoxycarbonylphenyl)prop-2-enoic acid
CID 169460854
3-(2-methoxycarbonyl-4-pyridinyl)prop-2-enoic acid
CID 169460728
methyl 6-(methoxymethoxy)-1H-indole-2-carboxylate
CID 25148905
methyl 5,6-dihydroxy-1H-indole-2-carboxylate
CID 22162548
methyl 5,6-dimethyl-1H-indole-2-carboxylate
CID 10867407
(E)-3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoic acid
CID 59470779
3,4-dihydroxy-4-(2-methoxycarbonyl-1H-indol-6-yl)butanoic acid
CID 171878661

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxycarbonyl-1H-indol-6-yl)prop-2-enoic acid?
The IUPAC name of 3-(2-methoxycarbonyl-1H-indol-6-yl)prop-2-enoic acid (CID 169461056) is 3-(2-methoxycarbonyl-1H-indol-6-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(2-methoxycarbonyl-1H-indol-6-yl)prop-2-enoic acid?
The canonical SMILES for 3-(2-methoxycarbonyl-1H-indol-6-yl)prop-2-enoic acid is COC(=O)c1cc2ccc(C=CC(=O)O)cc2[nH]1.
What is the InChIKey of 3-(2-methoxycarbonyl-1H-indol-6-yl)prop-2-enoic acid?
The InChIKey is DESYETOLQYKKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4/c1-18-13(17)11-7-9-4-2-8(3-5-12(15)16)6-10(9)14-11/h2-7,14H,1H3,(H,15,16).
What are the key properties of 3-(2-methoxycarbonyl-1H-indol-6-yl)prop-2-enoic acid?
3-(2-methoxycarbonyl-1H-indol-6-yl)prop-2-enoic acid has a molecular weight of 245.23 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxycarbonyl-1H-indol-6-yl)prop-2-enoic acid is sourced from PubChem (CID 169461056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).