1-[(E)-3-phenylprop-2-enyl]-2,3-dihydroindole-3-carboxylic acid

C18H17NO2 — CID 80563415

IUPAC1-[(E)-3-phenylprop-2-enyl]-2,3-dihydroindole-3-carboxylic acid
SMILESO=C(O)C1CN(C/C=C/c2ccccc2)c2ccccc21
InChIInChI=1S/C18H17NO2/c20-18(21)16-13-19(17-11-5-4-10-15(16)17)12-6-9-14-7-2-1-3-8-14/h1-11,16H,12-13H2,(H,20,21)/b9-6+
InChIKeyQQBCQVYVCXYORO-RMKNXTFCSA-N
MW279.34 g/mol
LogP3.39
Rot. Bonds4

About 1-[(E)-3-phenylprop-2-enyl]-2,3-dihydroindole-3-carboxylic acid

1-[(E)-3-phenylprop-2-enyl]-2,3-dihydroindole-3-carboxylic acid (PubChem CID 80563415) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[(E)-3-phenylprop-2-enyl]-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-phenylprop-2-enyl]-2,3-dihydroindole-3-carboxylic acid
PubChem CID80563415
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name1-[(E)-3-phenylprop-2-enyl]-2,3-dihydroindole-3-carboxylic acid
SMILESO=C(O)C1CN(C/C=C/c2ccccc2)c2ccccc21
InChIInChI=1S/C18H17NO2/c20-18(21)16-13-19(17-11-5-4-10-15(16)17)12-6-9-14-7-2-1-3-8-14/h1-11,16H,12-13H2,(H,20,21)/b9-6+
InChIKeyQQBCQVYVCXYORO-RMKNXTFCSA-N
XLogP3.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-phenylprop-2-enyl]-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of 1-[(E)-3-phenylprop-2-enyl]-2,3-dihydroindole-3-carboxylic acid (CID 80563415) is 1-[(E)-3-phenylprop-2-enyl]-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-phenylprop-2-enyl]-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for 1-[(E)-3-phenylprop-2-enyl]-2,3-dihydroindole-3-carboxylic acid is O=C(O)C1CN(C/C=C/c2ccccc2)c2ccccc21.
What is the InChIKey of 1-[(E)-3-phenylprop-2-enyl]-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is QQBCQVYVCXYORO-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H17NO2/c20-18(21)16-13-19(17-11-5-4-10-15(16)17)12-6-9-14-7-2-1-3-8-14/h1-11,16H,12-13H2,(H,20,21)/b9-6+.
What are the key properties of 1-[(E)-3-phenylprop-2-enyl]-2,3-dihydroindole-3-carboxylic acid?
1-[(E)-3-phenylprop-2-enyl]-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-phenylprop-2-enyl]-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 80563415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).