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

C20H14Cl2N2O3 — CID 6913185

IUPAC4,6-dichloro-3-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-1H-indole-2-carboxylic acid
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)/b11-8+
InChIKeyVDIRQCDDCGAGET-DHZHZOJOSA-N
MW401.25 g/mol
LogP4.99
Rot. Bonds3

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

4,6-dichloro-3-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-1H-indole-2-carboxylic acid (PubChem CID 6913185) has the molecular formula C20H14Cl2N2O3 and a molecular weight of 401.25 g/mol. Its IUPAC name is 4,6-dichloro-3-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name4,6-dichloro-3-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-1H-indole-2-carboxylic acid
PubChem CID6913185
Molecular FormulaC20H14Cl2N2O3
Molecular Weight401.25 g/mol
Exact Mass400.04
IUPAC Name4,6-dichloro-3-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-1H-indole-2-carboxylic acid
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)/b11-8+
InChIKeyVDIRQCDDCGAGET-DHZHZOJOSA-N
XLogP4.99
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.25
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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
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
2-chloranyl-4-[2-[[(6-chloranyl-1~{H}-indol-2-yl)carbonyl-methyl-amino]methyl]-5-fluoranyl-phenyl]benzoic acid
CID 155907493
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
1-(4-Chlorobenzyl)-1H-indole-2-carboxylic acid
CID 22310899

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-3-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 4,6-dichloro-3-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-1H-indole-2-carboxylic acid (CID 6913185) is 4,6-dichloro-3-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 4,6-dichloro-3-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 4,6-dichloro-3-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-1H-indole-2-carboxylic acid 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-carboxylic acid?
The InChIKey is VDIRQCDDCGAGET-DHZHZOJOSA-N. 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)/b11-8+.
What are the key properties of 4,6-dichloro-3-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-1H-indole-2-carboxylic acid?
4,6-dichloro-3-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-1H-indole-2-carboxylic acid has a molecular weight of 401.25 g/mol, XLogP of 4.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 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-carboxylic acid is sourced from PubChem (CID 6913185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).