2-[3-(2,3-dihydro-1H-inden-5-yl)prop-2-enoylamino]benzoic acid

C19H17NO3 — CID 67531419

IUPAC2-[3-(2,3-dihydro-1H-inden-5-yl)prop-2-enoylamino]benzoic acid
SMILESO=C(C=Cc1ccc2c(c1)CCC2)Nc1ccccc1C(=O)O
InChIInChI=1S/C19H17NO3/c21-18(20-17-7-2-1-6-16(17)19(22)23)11-9-13-8-10-14-4-3-5-15(14)12-13/h1-2,6-12H,3-5H2,(H,20,21)(H,22,23)
InChIKeyVWLQLOVDCXYDJY-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.53
Rot. Bonds4

About 2-[3-(2,3-dihydro-1H-inden-5-yl)prop-2-enoylamino]benzoic acid

2-[3-(2,3-dihydro-1H-inden-5-yl)prop-2-enoylamino]benzoic acid (PubChem CID 67531419) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[3-(2,3-dihydro-1H-inden-5-yl)prop-2-enoylamino]benzoic acid.

Molecular Properties

Compound Name2-[3-(2,3-dihydro-1H-inden-5-yl)prop-2-enoylamino]benzoic acid
PubChem CID67531419
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name2-[3-(2,3-dihydro-1H-inden-5-yl)prop-2-enoylamino]benzoic acid
SMILESO=C(C=Cc1ccc2c(c1)CCC2)Nc1ccccc1C(=O)O
InChIInChI=1S/C19H17NO3/c21-18(20-17-7-2-1-6-16(17)19(22)23)11-9-13-8-10-14-4-3-5-15(14)12-13/h1-2,6-12H,3-5H2,(H,20,21)(H,22,23)
InChIKeyVWLQLOVDCXYDJY-UHFFFAOYSA-N
XLogP3.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[3-(2,3-dihydro-1H-inden-5-yl)prop-2-enoylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(E)-3-[4-(2,3-dihydro-1H-inden-4-yl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 142690906
2-[3-(4-methylphenyl)prop-2-enoylamino]benzoic acid
CID 54292145
2-[3-(3-bromophenyl)prop-2-enoylamino]benzoic acid
CID 54554141
2-[[(E)-3-(6-fluoronaphthalen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 22724720
2-[[(E)-3-[3,4-bis(1-hydroxyethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 67889860
2-[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 18863167
2-[[(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 67889721
2-[[(E)-3-(3-methoxy-4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 175283840
2-[3-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enoylamino]benzoic acid
CID 146373927
2-[[(E)-3-(4-propylphenyl)prop-2-enoyl]amino]benzoic acid
CID 11573155
N-(2-chlorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide
CID 54337577
(E)-N-(2-chlorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide
CID 70294007

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dihydro-1H-inden-5-yl)prop-2-enoylamino]benzoic acid?
The IUPAC name of 2-[3-(2,3-dihydro-1H-inden-5-yl)prop-2-enoylamino]benzoic acid (CID 67531419) is 2-[3-(2,3-dihydro-1H-inden-5-yl)prop-2-enoylamino]benzoic acid.
What is the SMILES notation for 2-[3-(2,3-dihydro-1H-inden-5-yl)prop-2-enoylamino]benzoic acid?
The canonical SMILES for 2-[3-(2,3-dihydro-1H-inden-5-yl)prop-2-enoylamino]benzoic acid is O=C(C=Cc1ccc2c(c1)CCC2)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[3-(2,3-dihydro-1H-inden-5-yl)prop-2-enoylamino]benzoic acid?
The InChIKey is VWLQLOVDCXYDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c21-18(20-17-7-2-1-6-16(17)19(22)23)11-9-13-8-10-14-4-3-5-15(14)12-13/h1-2,6-12H,3-5H2,(H,20,21)(H,22,23).
What are the key properties of 2-[3-(2,3-dihydro-1H-inden-5-yl)prop-2-enoylamino]benzoic acid?
2-[3-(2,3-dihydro-1H-inden-5-yl)prop-2-enoylamino]benzoic acid has a molecular weight of 307.35 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dihydro-1H-inden-5-yl)prop-2-enoylamino]benzoic acid is sourced from PubChem (CID 67531419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).