2-chloro-5-[2,5-dimethyl-3-[(E)-(2-oxo-1-phenylindol-3-ylidene)methyl]pyrrol-1-yl]benzoic acid

C28H21ClN2O3 — CID 126201197

IUPAC2-chloro-5-[2,5-dimethyl-3-[(E)-(2-oxo-1-phenylindol-3-ylidene)methyl]pyrrol-1-yl]benzoic acid
SMILESCc1cc(/C=C2/C(=O)N(c3ccccc3)c3ccccc32)c(C)n1-c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C28H21ClN2O3/c1-17-14-19(18(2)30(17)21-12-13-25(29)24(16-21)28(33)34)15-23-22-10-6-7-11-26(22)31(27(23)32)20-8-4-3-5-9-20/h3-16H,1-2H3,(H,33,34)/b23-15+
InChIKeyNVMILLIYKCUIFX-HZHRSRAPSA-N
MW468.94 g/mol
LogP6.66
Rot. Bonds4

About 2-chloro-5-[2,5-dimethyl-3-[(E)-(2-oxo-1-phenylindol-3-ylidene)methyl]pyrrol-1-yl]benzoic acid

2-chloro-5-[2,5-dimethyl-3-[(E)-(2-oxo-1-phenylindol-3-ylidene)methyl]pyrrol-1-yl]benzoic acid (PubChem CID 126201197) has the molecular formula C28H21ClN2O3 and a molecular weight of 468.94 g/mol. Its IUPAC name is 2-chloro-5-[2,5-dimethyl-3-[(E)-(2-oxo-1-phenylindol-3-ylidene)methyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[2,5-dimethyl-3-[(E)-(2-oxo-1-phenylindol-3-ylidene)methyl]pyrrol-1-yl]benzoic acid
PubChem CID126201197
Molecular FormulaC28H21ClN2O3
Molecular Weight468.94 g/mol
Exact Mass468.12
IUPAC Name2-chloro-5-[2,5-dimethyl-3-[(E)-(2-oxo-1-phenylindol-3-ylidene)methyl]pyrrol-1-yl]benzoic acid
SMILESCc1cc(/C=C2/C(=O)N(c3ccccc3)c3ccccc32)c(C)n1-c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C28H21ClN2O3/c1-17-14-19(18(2)30(17)21-12-13-25(29)24(16-21)28(33)34)15-23-22-10-6-7-11-26(22)31(27(23)32)20-8-4-3-5-9-20/h3-16H,1-2H3,(H,33,34)/b23-15+
InChIKeyNVMILLIYKCUIFX-HZHRSRAPSA-N
XLogP6.66
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.94
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one
CID 126205177
2-chloro-4-[3-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 124531287
2-chloro-5-[3-[(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 126256459
(3E)-3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one
CID 126204496
(3E)-3-[[2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-1-phenylindol-2-one
CID 126202137
2-chloro-5-[3-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 5237106
5-[3-[(Z)-(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-2-chlorobenzoic acid
CID 1006510
5-[3-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-2-chlorobenzoic acid
CID 3597856
3-[3-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 3803108
2-chloro-5-[3-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 1006411
(3E)-3-[[1-[4-(cyclohexylamino)-3-nitrophenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one
CID 126205074
5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 3541813

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2,5-dimethyl-3-[(E)-(2-oxo-1-phenylindol-3-ylidene)methyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[2,5-dimethyl-3-[(E)-(2-oxo-1-phenylindol-3-ylidene)methyl]pyrrol-1-yl]benzoic acid (CID 126201197) is 2-chloro-5-[2,5-dimethyl-3-[(E)-(2-oxo-1-phenylindol-3-ylidene)methyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[2,5-dimethyl-3-[(E)-(2-oxo-1-phenylindol-3-ylidene)methyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[2,5-dimethyl-3-[(E)-(2-oxo-1-phenylindol-3-ylidene)methyl]pyrrol-1-yl]benzoic acid is Cc1cc(/C=C2/C(=O)N(c3ccccc3)c3ccccc32)c(C)n1-c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[2,5-dimethyl-3-[(E)-(2-oxo-1-phenylindol-3-ylidene)methyl]pyrrol-1-yl]benzoic acid?
The InChIKey is NVMILLIYKCUIFX-HZHRSRAPSA-N. The full InChI is InChI=1S/C28H21ClN2O3/c1-17-14-19(18(2)30(17)21-12-13-25(29)24(16-21)28(33)34)15-23-22-10-6-7-11-26(22)31(27(23)32)20-8-4-3-5-9-20/h3-16H,1-2H3,(H,33,34)/b23-15+.
What are the key properties of 2-chloro-5-[2,5-dimethyl-3-[(E)-(2-oxo-1-phenylindol-3-ylidene)methyl]pyrrol-1-yl]benzoic acid?
2-chloro-5-[2,5-dimethyl-3-[(E)-(2-oxo-1-phenylindol-3-ylidene)methyl]pyrrol-1-yl]benzoic acid has a molecular weight of 468.94 g/mol, XLogP of 6.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2,5-dimethyl-3-[(E)-(2-oxo-1-phenylindol-3-ylidene)methyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 126201197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).