5-(2-carboxyethenyl)-1H-indole-2-carboxylic acid

C12H9NO4 — CID 169460950

IUPAC5-(2-carboxyethenyl)-1H-indole-2-carboxylic acid
SMILESO=C(O)C=Cc1ccc2[nH]c(C(=O)O)cc2c1
InChIInChI=1S/C12H9NO4/c14-11(15)4-2-7-1-3-9-8(5-7)6-10(13-9)12(16)17/h1-6,13H,(H,14,15)(H,16,17)
InChIKeyDCTBVZJMSUHZOA-UHFFFAOYSA-N
MW231.21 g/mol
LogP1.96
Rot. Bonds3

About 5-(2-carboxyethenyl)-1H-indole-2-carboxylic acid

5-(2-carboxyethenyl)-1H-indole-2-carboxylic acid (PubChem CID 169460950) has the molecular formula C12H9NO4 and a molecular weight of 231.21 g/mol. Its IUPAC name is 5-(2-carboxyethenyl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-carboxyethenyl)-1H-indole-2-carboxylic acid
PubChem CID169460950
Molecular FormulaC12H9NO4
Molecular Weight231.21 g/mol
Exact Mass231.05
IUPAC Name5-(2-carboxyethenyl)-1H-indole-2-carboxylic acid
SMILESO=C(O)C=Cc1ccc2[nH]c(C(=O)O)cc2c1
InChIInChI=1S/C12H9NO4/c14-11(15)4-2-7-1-3-9-8(5-7)6-10(13-9)12(16)17/h1-6,13H,(H,14,15)(H,16,17)
InChIKeyDCTBVZJMSUHZOA-UHFFFAOYSA-N
XLogP1.96
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 51.96
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

6-(2-carboxyethenyl)-1H-indole-2-carboxylic acid
CID 169460952
5-(2-cyanoethenyl)-1H-indole-2-carboxylic acid
CID 169484144
3-(2-methoxycarbonyl-1H-indol-6-yl)prop-2-enoic acid
CID 169461056
6-[(E)-2-carboxyethenyl]naphthalen-2-olate
CID 54710469
(E)-3-[2-(2-propan-2-ylpyrazol-3-yl)-1H-indol-5-yl]prop-2-enoic acid
CID 172609497
(E)-3-[2-[4-(trifluoromethyl)pyrazol-1-yl]-1H-indol-5-yl]prop-2-enoic acid
CID 172609517
(E)-3-(6-methylnaphthalen-2-yl)prop-2-enoic acid
CID 116866093
(E)-3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoic acid
CID 59470779
ethane;1H-indole-2-carboxylic acid
CID 91052830
5-(2-aminoacetyl)-1H-indole-2-carboxylic acid
CID 170861029
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
(E)-3-(5-acetamido-1H-indol-2-yl)prop-2-enoic acid
CID 10752794

Frequently Asked Questions

What is the IUPAC name of 5-(2-carboxyethenyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 5-(2-carboxyethenyl)-1H-indole-2-carboxylic acid (CID 169460950) is 5-(2-carboxyethenyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-(2-carboxyethenyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-(2-carboxyethenyl)-1H-indole-2-carboxylic acid is O=C(O)C=Cc1ccc2[nH]c(C(=O)O)cc2c1.
What is the InChIKey of 5-(2-carboxyethenyl)-1H-indole-2-carboxylic acid?
The InChIKey is DCTBVZJMSUHZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4/c14-11(15)4-2-7-1-3-9-8(5-7)6-10(13-9)12(16)17/h1-6,13H,(H,14,15)(H,16,17).
What are the key properties of 5-(2-carboxyethenyl)-1H-indole-2-carboxylic acid?
5-(2-carboxyethenyl)-1H-indole-2-carboxylic acid has a molecular weight of 231.21 g/mol, XLogP of 1.96, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-carboxyethenyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 169460950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).