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

C19H13Cl2N2O3- — CID 172638011

IUPAC3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate
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)/p-1/b7-6+
InChIKeyUHUGWVWRYRSWAS-VOTSOKGWSA-M
MW388.23 g/mol
LogP3.17
Rot. Bonds5

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

3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate (PubChem CID 172638011) has the molecular formula C19H13Cl2N2O3- and a molecular weight of 388.23 g/mol. Its IUPAC name is 3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate.

Molecular Properties

Compound Name3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate
PubChem CID172638011
Molecular FormulaC19H13Cl2N2O3-
Molecular Weight388.23 g/mol
Exact Mass387.03
IUPAC Name3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate
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)/p-1/b7-6+
InChIKeyUHUGWVWRYRSWAS-VOTSOKGWSA-M
XLogP3.17
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.23
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid
CID 10691730
sodium 3-[(Z)-3-anilino-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 23696923
dilithium bis(4,6-dichloro-3-[(E)-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]-1H-indole-2-carboxylate)
CID 67842089
4,6-dichloro-3-[(E)-3-oxo-5-phenylpent-1-enyl]-1H-indole-2-carboxylic acid
CID 145316475
(E)-N-benzyl-3-(3,4-dichlorophenyl)prop-2-enamide
CID 898158
(E)-N-benzyl-3-(3-chloro-4-fluorophenyl)prop-2-enamide
CID 8713279
N-benzyl-3-(2-chloro-6-fluorophenyl)prop-2-enamide
CID 897129
N-benzyl-3-(4-chlorophenyl)prop-2-enamide
CID 682148
(2Z,4Z)-N,N'-dibenzylhexa-2,4-dienediamide
CID 102438932
4,6-dichloro-3-[(E)-3-(3-(111C)methoxyanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid
CID 11732198
3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid
CID 53401090
ethyl 3-[(benzylamino)methyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 10926924

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate?
The IUPAC name of 3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate (CID 172638011) is 3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate.
What is the SMILES notation for 3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate?
The canonical SMILES for 3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate 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-carboxylate?
The InChIKey is UHUGWVWRYRSWAS-VOTSOKGWSA-M. 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)/p-1/b7-6+.
What are the key properties of 3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate?
3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate has a molecular weight of 388.23 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 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-carboxylate is sourced from PubChem (CID 172638011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).