4,6-dichloro-3-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-1H-indole-2-carboxylate

C20H13Cl2N2O3- — CID 21202952

IUPAC4,6-dichloro-3-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-1H-indole-2-carboxylate
SMILESO=C([O-])c1[nH]c2cc(Cl)cc(Cl)c2c1/C=C1\CCN(c2ccccc2)C1=O
InChIInChI=1S/C20H14Cl2N2O3/c21-12-9-15(22)17-14(18(20(26)27)23-16(17)10-12)8-11-6-7-24(19(11)25)13-4-2-1-3-5-13/h1-5,8-10,23H,6-7H2,(H,26,27)/p-1/b11-8+
InChIKeyVDIRQCDDCGAGET-DHZHZOJOSA-M
MW400.24 g/mol
LogP3.66
Rot. Bonds3

About 4,6-dichloro-3-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-1H-indole-2-carboxylate

4,6-dichloro-3-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-1H-indole-2-carboxylate (PubChem CID 21202952) has the molecular formula C20H13Cl2N2O3- and a molecular weight of 400.24 g/mol. Its IUPAC name is 4,6-dichloro-3-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Name4,6-dichloro-3-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-1H-indole-2-carboxylate
PubChem CID21202952
Molecular FormulaC20H13Cl2N2O3-
Molecular Weight400.24 g/mol
Exact Mass399.03
IUPAC Name4,6-dichloro-3-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-1H-indole-2-carboxylate
SMILESO=C([O-])c1[nH]c2cc(Cl)cc(Cl)c2c1/C=C1\CCN(c2ccccc2)C1=O
InChIInChI=1S/C20H14Cl2N2O3/c21-12-9-15(22)17-14(18(20(26)27)23-16(17)10-12)8-11-6-7-24(19(11)25)13-4-2-1-3-5-13/h1-5,8-10,23H,6-7H2,(H,26,27)/p-1/b11-8+
InChIKeyVDIRQCDDCGAGET-DHZHZOJOSA-M
XLogP3.66
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.24
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4,6-dichloro-3-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-1H-indole-2-carboxylate with MolForge

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Related Compounds

Gavestinel
CID 6450546
6-Chloro-1H-indole-2-carboxylic acid
CID 85584
4,6-Dichloro-1H-indole-2-carboxylic acid
CID 127988
GV-196771
CID 6913185
4-chloro-1H-indole-2-carboxylic acid
CID 90561
Gavestinel sodium
CID 16759177
Mdl-29951
CID 446916
Mdl-105519
CID 6603913
3-[(1S)-2-(tert-butylamino)-1-{N-[(3,4-difluorophenyl)methyl]formamido}-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
CID 53470410
3-[2-(tert-butylamino)-1-[formyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
CID 56839179
1H-Indole-2-carboxylic acid, 3-(2-((2-(4-(3-chlorophenyl)-1-piperazinyl)ethyl)amino)-2-oxoethyl)-
CID 3075496
3-{(1s)-2-(Tert-Butylamino)-1-[(4-Chlorobenzyl)(Formyl)amino]-2-Oxoethyl}-6-Chloro-1h-Indole-2-Carboxylic Acid
CID 60156286

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-3-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-1H-indole-2-carboxylate?
The IUPAC name of 4,6-dichloro-3-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-1H-indole-2-carboxylate (CID 21202952) is 4,6-dichloro-3-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-1H-indole-2-carboxylate.
What is the SMILES notation for 4,6-dichloro-3-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-1H-indole-2-carboxylate?
The canonical SMILES for 4,6-dichloro-3-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-1H-indole-2-carboxylate is O=C([O-])c1[nH]c2cc(Cl)cc(Cl)c2c1/C=C1\CCN(c2ccccc2)C1=O.
What is the InChIKey of 4,6-dichloro-3-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-1H-indole-2-carboxylate?
The InChIKey is VDIRQCDDCGAGET-DHZHZOJOSA-M. The full InChI is InChI=1S/C20H14Cl2N2O3/c21-12-9-15(22)17-14(18(20(26)27)23-16(17)10-12)8-11-6-7-24(19(11)25)13-4-2-1-3-5-13/h1-5,8-10,23H,6-7H2,(H,26,27)/p-1/b11-8+.
What are the key properties of 4,6-dichloro-3-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-1H-indole-2-carboxylate?
4,6-dichloro-3-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-1H-indole-2-carboxylate has a molecular weight of 400.24 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-3-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 21202952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).