6-(3-methoxy-3-oxoprop-1-enyl)indole-1-carboxylic acid

C13H11NO4 — CID 74020644

IUPAC6-(3-methoxy-3-oxoprop-1-enyl)indole-1-carboxylic acid
SMILESCOC(=O)C=Cc1ccc2ccn(C(=O)O)c2c1
InChIInChI=1S/C13H11NO4/c1-18-12(15)5-3-9-2-4-10-6-7-14(13(16)17)11(10)8-9/h2-8H,1H3,(H,16,17)
InChIKeyUPLVWQGBHYZZQS-UHFFFAOYSA-N
MW245.23 g/mol
LogP2.35
Rot. Bonds2

About 6-(3-methoxy-3-oxoprop-1-enyl)indole-1-carboxylic acid

6-(3-methoxy-3-oxoprop-1-enyl)indole-1-carboxylic acid (PubChem CID 74020644) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is 6-(3-methoxy-3-oxoprop-1-enyl)indole-1-carboxylic acid.

Molecular Properties

Compound Name6-(3-methoxy-3-oxoprop-1-enyl)indole-1-carboxylic acid
PubChem CID74020644
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Name6-(3-methoxy-3-oxoprop-1-enyl)indole-1-carboxylic acid
SMILESCOC(=O)C=Cc1ccc2ccn(C(=O)O)c2c1
InChIInChI=1S/C13H11NO4/c1-18-12(15)5-3-9-2-4-10-6-7-14(13(16)17)11(10)8-9/h2-8H,1H3,(H,16,17)
InChIKeyUPLVWQGBHYZZQS-UHFFFAOYSA-N
XLogP2.35
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-(1-methylindol-5-yl)prop-2-enoate
CID 67563454
methyl (E)-3-anthracen-2-ylprop-2-enoate
CID 87861616
2-hydroxy-5-(3-methoxy-3-oxoprop-1-enyl)benzoic acid
CID 66771929
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl (E)-3-[1-(2-methylphenyl)indol-5-yl]prop-2-enoate
CID 154926307
4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methylbenzoic acid
CID 58390842
ethane;methyl acetate;methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 142213169
5-methoxyindole-1-carboxylic acid
CID 68566461
methyl 3-[4-hydroxy-3-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54338609
[6-(3-methoxy-3-oxoprop-1-enyl)naphthalen-2-yl] 2-methylprop-2-enoate
CID 54241956

Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxy-3-oxoprop-1-enyl)indole-1-carboxylic acid?
The IUPAC name of 6-(3-methoxy-3-oxoprop-1-enyl)indole-1-carboxylic acid (CID 74020644) is 6-(3-methoxy-3-oxoprop-1-enyl)indole-1-carboxylic acid.
What is the SMILES notation for 6-(3-methoxy-3-oxoprop-1-enyl)indole-1-carboxylic acid?
The canonical SMILES for 6-(3-methoxy-3-oxoprop-1-enyl)indole-1-carboxylic acid is COC(=O)C=Cc1ccc2ccn(C(=O)O)c2c1.
What is the InChIKey of 6-(3-methoxy-3-oxoprop-1-enyl)indole-1-carboxylic acid?
The InChIKey is UPLVWQGBHYZZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4/c1-18-12(15)5-3-9-2-4-10-6-7-14(13(16)17)11(10)8-9/h2-8H,1H3,(H,16,17).
What are the key properties of 6-(3-methoxy-3-oxoprop-1-enyl)indole-1-carboxylic acid?
6-(3-methoxy-3-oxoprop-1-enyl)indole-1-carboxylic acid has a molecular weight of 245.23 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxy-3-oxoprop-1-enyl)indole-1-carboxylic acid is sourced from PubChem (CID 74020644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).