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

C16H15FN2O3 — CID 69056051

IUPAC2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3,5-dimethyl-1,2-dihydropyrrole-3-carboxylic acid
SMILESCC1=CC(C)(C(=O)O)C(C=C2C(=O)Nc3ccc(F)cc32)N1
InChIInChI=1S/C16H15FN2O3/c1-8-7-16(2,15(21)22)13(18-8)6-11-10-5-9(17)3-4-12(10)19-14(11)20/h3-7,13,18H,1-2H3,(H,19,20)(H,21,22)
InChIKeyUAOCFVOSRHCASX-UHFFFAOYSA-N
MW302.31 g/mol
LogP2.13
Rot. Bonds2

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

2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3,5-dimethyl-1,2-dihydropyrrole-3-carboxylic acid (PubChem CID 69056051) has the molecular formula C16H15FN2O3 and a molecular weight of 302.31 g/mol. Its IUPAC name is 2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3,5-dimethyl-1,2-dihydropyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3,5-dimethyl-1,2-dihydropyrrole-3-carboxylic acid
PubChem CID69056051
Molecular FormulaC16H15FN2O3
Molecular Weight302.31 g/mol
Exact Mass302.11
IUPAC Name2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3,5-dimethyl-1,2-dihydropyrrole-3-carboxylic acid
SMILESCC1=CC(C)(C(=O)O)C(C=C2C(=O)Nc3ccc(F)cc32)N1
InChIInChI=1S/C16H15FN2O3/c1-8-7-16(2,15(21)22)13(18-8)6-11-10-5-9(17)3-4-12(10)19-14(11)20/h3-7,13,18H,1-2H3,(H,19,20)(H,21,22)
InChIKeyUAOCFVOSRHCASX-UHFFFAOYSA-N
XLogP2.13
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3,5-dimethyl-1,2-dihydropyrrole-3-carboxylic acid?
The IUPAC name of 2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3,5-dimethyl-1,2-dihydropyrrole-3-carboxylic acid (CID 69056051) is 2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3,5-dimethyl-1,2-dihydropyrrole-3-carboxylic acid.
What is the SMILES notation for 2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3,5-dimethyl-1,2-dihydropyrrole-3-carboxylic acid?
The canonical SMILES for 2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3,5-dimethyl-1,2-dihydropyrrole-3-carboxylic acid is CC1=CC(C)(C(=O)O)C(C=C2C(=O)Nc3ccc(F)cc32)N1.
What is the InChIKey of 2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3,5-dimethyl-1,2-dihydropyrrole-3-carboxylic acid?
The InChIKey is UAOCFVOSRHCASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O3/c1-8-7-16(2,15(21)22)13(18-8)6-11-10-5-9(17)3-4-12(10)19-14(11)20/h3-7,13,18H,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3,5-dimethyl-1,2-dihydropyrrole-3-carboxylic acid?
2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3,5-dimethyl-1,2-dihydropyrrole-3-carboxylic acid has a molecular weight of 302.31 g/mol, XLogP of 2.13, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3,5-dimethyl-1,2-dihydropyrrole-3-carboxylic acid is sourced from PubChem (CID 69056051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).