5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

C16H13FN2O3 — CID 10979489

IUPAC5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)O
InChIInChI=1S/C16H13FN2O3/c1-7-13(18-8(2)14(7)16(21)22)6-11-10-5-9(17)3-4-12(10)19-15(11)20/h3-6,18H,1-2H3,(H,19,20)(H,21,22)/b11-6-
InChIKeyRBHBOUYXUXWCNJ-WDZFZDKYSA-N
MW300.29 g/mol
LogP2.96
Rot. Bonds2

About 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (PubChem CID 10979489) has the molecular formula C16H13FN2O3 and a molecular weight of 300.29 g/mol. Its IUPAC name is 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
PubChem CID10979489
Molecular FormulaC16H13FN2O3
Molecular Weight300.29 g/mol
Exact Mass300.09
IUPAC Name5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)O
InChIInChI=1S/C16H13FN2O3/c1-7-13(18-8(2)14(7)16(21)22)6-11-10-5-9(17)3-4-12(10)19-15(11)20/h3-6,18H,1-2H3,(H,19,20)(H,21,22)/b11-6-
InChIKeyRBHBOUYXUXWCNJ-WDZFZDKYSA-N
XLogP2.96
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid with MolForge

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Related Compounds

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CID 5329099
(3Z)-5-fluoro-3-({4-oxo-2H,4H,6H,7H-pyrano[3,4-c]pyrrol-1-yl}methylidene)-2,3-dihydro-1H-indol-2-one
CID 5331087
Vegf receptor 2 kinase inhibitor I
CID 6419834
5-{[(3Z)-5-(carbamoylamino)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-4-methyl-1H-pyrrole-3-carboxylic acid
CID 23647592
5-((Z)-(5-Fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 25163989
3-(2,4-Dimethyl-5-((2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl)-1H-pyrrol-3-yl)propanoic acid
CID 206042
2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]acetic acid
CID 59069527
3-Substituted indolin-2-one 16c
CID 5329147
Indolin-2-one deriv. 4d
CID 5329157
Indolin-2-one deriv. 9d
CID 5329166
(Z)-2,4-Dimethyl-5-[2-oxo-6-(3-phenylureido)-1,2-dihydroindol-3-ylidene-methyl]-1H-pyrrole-3-carboxylic acid
CID 49799374
ethyl 2,4-dimethyl-5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
CID 5354037

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (CID 10979489) is 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)O.
What is the InChIKey of 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
The InChIKey is RBHBOUYXUXWCNJ-WDZFZDKYSA-N. The full InChI is InChI=1S/C16H13FN2O3/c1-7-13(18-8(2)14(7)16(21)22)6-11-10-5-9(17)3-4-12(10)19-15(11)20/h3-6,18H,1-2H3,(H,19,20)(H,21,22)/b11-6-.
What are the key properties of 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid has a molecular weight of 300.29 g/mol, XLogP of 2.96, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 10979489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).