3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid

C19H14Cl2N2O3 — CID 10691730

IUPAC3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid
SMILESO=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)NCc1ccccc1
InChIInChI=1S/C19H14Cl2N2O3/c20-12-8-14(21)17-13(18(19(25)26)23-15(17)9-12)6-7-16(24)22-10-11-4-2-1-3-5-11/h1-9,23H,10H2,(H,22,24)(H,25,26)/b7-6+
InChIKeyUHUGWVWRYRSWAS-VOTSOKGWSA-N
MW389.24 g/mol
LogP4.50
Rot. Bonds5

About 3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid

3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid (PubChem CID 10691730) has the molecular formula C19H14Cl2N2O3 and a molecular weight of 389.24 g/mol. Its IUPAC name is 3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid
PubChem CID10691730
Molecular FormulaC19H14Cl2N2O3
Molecular Weight389.24 g/mol
Exact Mass388.04
IUPAC Name3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid
SMILESO=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)NCc1ccccc1
InChIInChI=1S/C19H14Cl2N2O3/c20-12-8-14(21)17-13(18(19(25)26)23-15(17)9-12)6-7-16(24)22-10-11-4-2-1-3-5-11/h1-9,23H,10H2,(H,22,24)(H,25,26)/b7-6+
InChIKeyUHUGWVWRYRSWAS-VOTSOKGWSA-N
XLogP4.50
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 54.50
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-(benzylamino)-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid (CID 10691730) is 3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid is O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)NCc1ccccc1.
What is the InChIKey of 3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid?
The InChIKey is UHUGWVWRYRSWAS-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H14Cl2N2O3/c20-12-8-14(21)17-13(18(19(25)26)23-15(17)9-12)6-7-16(24)22-10-11-4-2-1-3-5-11/h1-9,23H,10H2,(H,22,24)(H,25,26)/b7-6+.
What are the key properties of 3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid?
3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid has a molecular weight of 389.24 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 10691730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).