5-[3-(4-methoxyphenyl)prop-2-enoylamino]-1H-indole-2-carboxylic acid

C19H16N2O4 — CID 155026003

IUPAC5-[3-(4-methoxyphenyl)prop-2-enoylamino]-1H-indole-2-carboxylic acid
SMILESCOc1ccc(C=CC(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)cc1
InChIInChI=1S/C19H16N2O4/c1-25-15-6-2-12(3-7-15)4-9-18(22)20-14-5-8-16-13(10-14)11-17(21-16)19(23)24/h2-11,21H,1H3,(H,20,22)(H,23,24)
InChIKeyHGDFMLQDLRZVDW-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.53
Rot. Bonds5

About 5-[3-(4-methoxyphenyl)prop-2-enoylamino]-1H-indole-2-carboxylic acid

5-[3-(4-methoxyphenyl)prop-2-enoylamino]-1H-indole-2-carboxylic acid (PubChem CID 155026003) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 5-[3-(4-methoxyphenyl)prop-2-enoylamino]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(4-methoxyphenyl)prop-2-enoylamino]-1H-indole-2-carboxylic acid
PubChem CID155026003
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name5-[3-(4-methoxyphenyl)prop-2-enoylamino]-1H-indole-2-carboxylic acid
SMILESCOc1ccc(C=CC(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)cc1
InChIInChI=1S/C19H16N2O4/c1-25-15-6-2-12(3-7-15)4-9-18(22)20-14-5-8-16-13(10-14)11-17(21-16)19(23)24/h2-11,21H,1H3,(H,20,22)(H,23,24)
InChIKeyHGDFMLQDLRZVDW-UHFFFAOYSA-N
XLogP3.53
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(9H-carbazol-3-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 122192252
(E)-N-(3,4-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 790357
N-(3-chloro-4-methylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 883171
(E)-N-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 5404828
(E)-N-(3,4-difluorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 897806
5-[[2-[(4-methoxyphenyl)carbamoylamino]acetyl]amino]-1H-indole-2-carboxylic acid
CID 71451934
3-(4-chlorophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 692413
N-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 773597
5-(2-carboxyethenyl)-1H-indole-2-carboxylic acid
CID 169460950
(E)-3-(4-methoxyphenyl)-N-[4-(propanoylamino)phenyl]prop-2-enamide
CID 954315
phenyl 2-hydroxy-4-[3-(4-methoxyphenyl)prop-2-enoylamino]benzoate
CID 1184646
(E)-3-(4-methoxyphenyl)-N-(2-methoxypyrimidin-5-yl)prop-2-enamide
CID 122301600

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-methoxyphenyl)prop-2-enoylamino]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[3-(4-methoxyphenyl)prop-2-enoylamino]-1H-indole-2-carboxylic acid (CID 155026003) is 5-[3-(4-methoxyphenyl)prop-2-enoylamino]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[3-(4-methoxyphenyl)prop-2-enoylamino]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[3-(4-methoxyphenyl)prop-2-enoylamino]-1H-indole-2-carboxylic acid is COc1ccc(C=CC(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)cc1.
What is the InChIKey of 5-[3-(4-methoxyphenyl)prop-2-enoylamino]-1H-indole-2-carboxylic acid?
The InChIKey is HGDFMLQDLRZVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-25-15-6-2-12(3-7-15)4-9-18(22)20-14-5-8-16-13(10-14)11-17(21-16)19(23)24/h2-11,21H,1H3,(H,20,22)(H,23,24).
What are the key properties of 5-[3-(4-methoxyphenyl)prop-2-enoylamino]-1H-indole-2-carboxylic acid?
5-[3-(4-methoxyphenyl)prop-2-enoylamino]-1H-indole-2-carboxylic acid has a molecular weight of 336.35 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-methoxyphenyl)prop-2-enoylamino]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 155026003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).