2-[[4-(4-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrole-3-carboxylic acid

C21H15ClN2O3 — CID 72637622

IUPAC2-[[4-(4-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C=C2C(=O)Nc3cccc(-c4ccc(Cl)cc4)c32)[nH]1
InChIInChI=1S/C21H15ClN2O3/c1-11-9-15(21(26)27)18(23-11)10-16-19-14(12-5-7-13(22)8-6-12)3-2-4-17(19)24-20(16)25/h2-10,23H,1H3,(H,24,25)(H,26,27)
InChIKeyRVOWJZLADJNHCB-UHFFFAOYSA-N
MW378.82 g/mol
LogP4.83
Rot. Bonds3

About 2-[[4-(4-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrole-3-carboxylic acid

2-[[4-(4-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrole-3-carboxylic acid (PubChem CID 72637622) has the molecular formula C21H15ClN2O3 and a molecular weight of 378.82 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrole-3-carboxylic acid
PubChem CID72637622
Molecular FormulaC21H15ClN2O3
Molecular Weight378.82 g/mol
Exact Mass378.08
IUPAC Name2-[[4-(4-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C=C2C(=O)Nc3cccc(-c4ccc(Cl)cc4)c32)[nH]1
InChIInChI=1S/C21H15ClN2O3/c1-11-9-15(21(26)27)18(23-11)10-16-19-14(12-5-7-13(22)8-6-12)3-2-4-17(19)24-20(16)25/h2-10,23H,1H3,(H,24,25)(H,26,27)
InChIKeyRVOWJZLADJNHCB-UHFFFAOYSA-N
XLogP4.83
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.82
LogP ≤ 54.83
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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Related Compounds

4-(3-chlorophenyl)-3-[[5-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 72637552
5-[[4-(4-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methyl-4-(3-methylsulfonylpropyl)-1H-pyrrole-3-carboxylic acid
CID 72637767
4-(3-chlorophenyl)-3-[[5-methyl-3-[(3S)-3-propan-2-ylpyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 91456866
(3Z)-4-(4-chlorophenyl)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 10162527
5-methyl-2-[[2-oxo-4-[4-(trifluoromethoxy)phenyl]-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
CID 72637570
2-[(Z)-[4-(3-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-[2-(triazol-1-yl)ethyl]-1H-pyrrole-3-carboxamide
CID 10183853
(3Z)-4-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 11482682
(3Z)-3-[[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-4-(3-fluorophenyl)-1H-indol-2-one
CID 10226359
5-methyl-2-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylic acid
CID 11516305
(3Z)-4-bromo-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 143515088
(3Z)-4-(4-chlorophenyl)-3-[[5-methyl-4-(4-methylpiperazine-1-carbonyl)-3-(3-methylsulfinylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 59989638
(3Z)-4-(4-chlorophenyl)-3-[[5-methyl-4-(4-methylpiperazine-1-carbonyl)-3-(3-methylsulfinylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;hydrate
CID 159942249

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 2-[[4-(4-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrole-3-carboxylic acid (CID 72637622) is 2-[[4-(4-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrole-3-carboxylic acid is Cc1cc(C(=O)O)c(C=C2C(=O)Nc3cccc(-c4ccc(Cl)cc4)c32)[nH]1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrole-3-carboxylic acid?
The InChIKey is RVOWJZLADJNHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O3/c1-11-9-15(21(26)27)18(23-11)10-16-19-14(12-5-7-13(22)8-6-12)3-2-4-17(19)24-20(16)25/h2-10,23H,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-[[4-(4-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrole-3-carboxylic acid?
2-[[4-(4-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrole-3-carboxylic acid has a molecular weight of 378.82 g/mol, XLogP of 4.83, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 72637622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).