5-fluoro-1,3-dihydroinden-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxylic acid;5-formyl-4-methyl-1H-pyrrole-3-carboxylic acid;methane

C32H29F2N3O7 — CID 167665537

IUPAC5-fluoro-1,3-dihydroinden-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxylic acid;5-formyl-4-methyl-1H-pyrrole-3-carboxylic acid;methane
SMILESC.Cc1c(C(=O)O)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21.Cc1c(C(=O)O)c[nH]c1C=O.O=C1Cc2ccc(F)cc2C1
InChIInChI=1S/C15H11FN2O3.C9H7FO.C7H7NO3.CH4/c1-7-11(15(20)21)6-17-13(7)5-10-9-4-8(16)2-3-12(9)18-14(10)19;10-8-2-1-6-4-9(11)5-7(6)3-8;1-4-5(7(10)11)2-8-6(4)3-9;/h2-6,17H,1H3,(H,18,19)(H,20,21);1-3H,4-5H2;2-3,8H,1H3,(H,10,11);1H4/b10-5-;;;
InChIKeySOUSLEYJOBEOHY-XCDUHFLKSA-N
MW605.59 g/mol
LogP5.62
Rot. Bonds4

About 5-fluoro-1,3-dihydroinden-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxylic acid;5-formyl-4-methyl-1H-pyrrole-3-carboxylic acid;methane

5-fluoro-1,3-dihydroinden-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxylic acid;5-formyl-4-methyl-1H-pyrrole-3-carboxylic acid;methane (PubChem CID 167665537) has the molecular formula C32H29F2N3O7 and a molecular weight of 605.59 g/mol. Its IUPAC name is 5-fluoro-1,3-dihydroinden-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxylic acid;5-formyl-4-methyl-1H-pyrrole-3-carboxylic acid;methane.

Molecular Properties

Compound Name5-fluoro-1,3-dihydroinden-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxylic acid;5-formyl-4-methyl-1H-pyrrole-3-carboxylic acid;methane
PubChem CID167665537
Molecular FormulaC32H29F2N3O7
Molecular Weight605.59 g/mol
Exact Mass605.20
IUPAC Name5-fluoro-1,3-dihydroinden-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxylic acid;5-formyl-4-methyl-1H-pyrrole-3-carboxylic acid;methane
SMILESC.Cc1c(C(=O)O)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21.Cc1c(C(=O)O)c[nH]c1C=O.O=C1Cc2ccc(F)cc2C1
InChIInChI=1S/C15H11FN2O3.C9H7FO.C7H7NO3.CH4/c1-7-11(15(20)21)6-17-13(7)5-10-9-4-8(16)2-3-12(9)18-14(10)19;10-8-2-1-6-4-9(11)5-7(6)3-8;1-4-5(7(10)11)2-8-6(4)3-9;/h2-6,17H,1H3,(H,18,19)(H,20,21);1-3H,4-5H2;2-3,8H,1H3,(H,10,11);1H4/b10-5-;;;
InChIKeySOUSLEYJOBEOHY-XCDUHFLKSA-N
XLogP5.62
TPSA169.42 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.59
LogP ≤ 55.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1,3-dihydroinden-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxylic acid;5-formyl-4-methyl-1H-pyrrole-3-carboxylic acid;methane?
The IUPAC name of 5-fluoro-1,3-dihydroinden-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxylic acid;5-formyl-4-methyl-1H-pyrrole-3-carboxylic acid;methane (CID 167665537) is 5-fluoro-1,3-dihydroinden-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxylic acid;5-formyl-4-methyl-1H-pyrrole-3-carboxylic acid;methane.
What is the SMILES notation for 5-fluoro-1,3-dihydroinden-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxylic acid;5-formyl-4-methyl-1H-pyrrole-3-carboxylic acid;methane?
The canonical SMILES for 5-fluoro-1,3-dihydroinden-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxylic acid;5-formyl-4-methyl-1H-pyrrole-3-carboxylic acid;methane is C.Cc1c(C(=O)O)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21.Cc1c(C(=O)O)c[nH]c1C=O.O=C1Cc2ccc(F)cc2C1.
What is the InChIKey of 5-fluoro-1,3-dihydroinden-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxylic acid;5-formyl-4-methyl-1H-pyrrole-3-carboxylic acid;methane?
The InChIKey is SOUSLEYJOBEOHY-XCDUHFLKSA-N. The full InChI is InChI=1S/C15H11FN2O3.C9H7FO.C7H7NO3.CH4/c1-7-11(15(20)21)6-17-13(7)5-10-9-4-8(16)2-3-12(9)18-14(10)19;10-8-2-1-6-4-9(11)5-7(6)3-8;1-4-5(7(10)11)2-8-6(4)3-9;/h2-6,17H,1H3,(H,18,19)(H,20,21);1-3H,4-5H2;2-3,8H,1H3,(H,10,11);1H4/b10-5-;;;.
What are the key properties of 5-fluoro-1,3-dihydroinden-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxylic acid;5-formyl-4-methyl-1H-pyrrole-3-carboxylic acid;methane?
5-fluoro-1,3-dihydroinden-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxylic acid;5-formyl-4-methyl-1H-pyrrole-3-carboxylic acid;methane has a molecular weight of 605.59 g/mol, XLogP of 5.62, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1,3-dihydroinden-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-carboxylic acid;5-formyl-4-methyl-1H-pyrrole-3-carboxylic acid;methane is sourced from PubChem (CID 167665537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).