3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid

C18H18N2O3 — CID 10781258

IUPAC3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid
SMILESO=C(/C=C/c1c(C(=O)O)[nH]c2c1CCCC2)Nc1ccccc1
InChIInChI=1S/C18H18N2O3/c21-16(19-12-6-2-1-3-7-12)11-10-14-13-8-4-5-9-15(13)20-17(14)18(22)23/h1-3,6-7,10-11,20H,4-5,8-9H2,(H,19,21)(H,22,23)/b11-10+
InChIKeyURRGAFSCBNTAKM-ZHACJKMWSA-N
MW310.35 g/mol
LogP3.24
Rot. Bonds4

About 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid

3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid (PubChem CID 10781258) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid
PubChem CID10781258
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid
SMILESO=C(/C=C/c1c(C(=O)O)[nH]c2c1CCCC2)Nc1ccccc1
InChIInChI=1S/C18H18N2O3/c21-16(19-12-6-2-1-3-7-12)11-10-14-13-8-4-5-9-15(13)20-17(14)18(22)23/h1-3,6-7,10-11,20H,4-5,8-9H2,(H,19,21)(H,22,23)/b11-10+
InChIKeyURRGAFSCBNTAKM-ZHACJKMWSA-N
XLogP3.24
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.24
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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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid (CID 10781258) is 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid is O=C(/C=C/c1c(C(=O)O)[nH]c2c1CCCC2)Nc1ccccc1.
What is the InChIKey of 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid?
The InChIKey is URRGAFSCBNTAKM-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H18N2O3/c21-16(19-12-6-2-1-3-7-12)11-10-14-13-8-4-5-9-15(13)20-17(14)18(22)23/h1-3,6-7,10-11,20H,4-5,8-9H2,(H,19,21)(H,22,23)/b11-10+.
What are the key properties of 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid?
3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid has a molecular weight of 310.35 g/mol, XLogP of 3.24, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 10781258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).