3-(2,5-dimethylpyrrol-1-yl)-5-fluoro-1-[(4-methyl-2-oxochromen-7-yl)methyl]-3H-indol-2-one

C25H21FN2O3 — CID 71728994

IUPAC3-(2,5-dimethylpyrrol-1-yl)-5-fluoro-1-[(4-methyl-2-oxochromen-7-yl)methyl]-3H-indol-2-one
SMILESCc1cc(=O)oc2cc(CN3C(=O)C(n4c(C)ccc4C)c4cc(F)ccc43)ccc12
InChIInChI=1S/C25H21FN2O3/c1-14-10-23(29)31-22-11-17(6-8-19(14)22)13-27-21-9-7-18(26)12-20(21)24(25(27)30)28-15(2)4-5-16(28)3/h4-12,24H,13H2,1-3H3
InChIKeyMDBXXXKRJXUDKP-UHFFFAOYSA-N
MW416.45 g/mol
LogP4.80
Rot. Bonds3

About 3-(2,5-dimethylpyrrol-1-yl)-5-fluoro-1-[(4-methyl-2-oxochromen-7-yl)methyl]-3H-indol-2-one

3-(2,5-dimethylpyrrol-1-yl)-5-fluoro-1-[(4-methyl-2-oxochromen-7-yl)methyl]-3H-indol-2-one (PubChem CID 71728994) has the molecular formula C25H21FN2O3 and a molecular weight of 416.45 g/mol. Its IUPAC name is 3-(2,5-dimethylpyrrol-1-yl)-5-fluoro-1-[(4-methyl-2-oxochromen-7-yl)methyl]-3H-indol-2-one.

Molecular Properties

Compound Name3-(2,5-dimethylpyrrol-1-yl)-5-fluoro-1-[(4-methyl-2-oxochromen-7-yl)methyl]-3H-indol-2-one
PubChem CID71728994
Molecular FormulaC25H21FN2O3
Molecular Weight416.45 g/mol
Exact Mass416.15
IUPAC Name3-(2,5-dimethylpyrrol-1-yl)-5-fluoro-1-[(4-methyl-2-oxochromen-7-yl)methyl]-3H-indol-2-one
SMILESCc1cc(=O)oc2cc(CN3C(=O)C(n4c(C)ccc4C)c4cc(F)ccc43)ccc12
InChIInChI=1S/C25H21FN2O3/c1-14-10-23(29)31-22-11-17(6-8-19(14)22)13-27-21-9-7-18(26)12-20(21)24(25(27)30)28-15(2)4-5-16(28)3/h4-12,24H,13H2,1-3H3
InChIKeyMDBXXXKRJXUDKP-UHFFFAOYSA-N
XLogP4.80
TPSA55.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2,5-dimethylpyrrol-1-yl)-5-fluoro-1-[(4-methyl-2-oxochromen-7-yl)methyl]-3H-indol-2-one 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 3-(2,5-dimethylpyrrol-1-yl)-5-fluoro-1-[(4-methyl-2-oxochromen-7-yl)methyl]-3H-indol-2-one?
The IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-5-fluoro-1-[(4-methyl-2-oxochromen-7-yl)methyl]-3H-indol-2-one (CID 71728994) is 3-(2,5-dimethylpyrrol-1-yl)-5-fluoro-1-[(4-methyl-2-oxochromen-7-yl)methyl]-3H-indol-2-one.
What is the SMILES notation for 3-(2,5-dimethylpyrrol-1-yl)-5-fluoro-1-[(4-methyl-2-oxochromen-7-yl)methyl]-3H-indol-2-one?
The canonical SMILES for 3-(2,5-dimethylpyrrol-1-yl)-5-fluoro-1-[(4-methyl-2-oxochromen-7-yl)methyl]-3H-indol-2-one is Cc1cc(=O)oc2cc(CN3C(=O)C(n4c(C)ccc4C)c4cc(F)ccc43)ccc12.
What is the InChIKey of 3-(2,5-dimethylpyrrol-1-yl)-5-fluoro-1-[(4-methyl-2-oxochromen-7-yl)methyl]-3H-indol-2-one?
The InChIKey is MDBXXXKRJXUDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O3/c1-14-10-23(29)31-22-11-17(6-8-19(14)22)13-27-21-9-7-18(26)12-20(21)24(25(27)30)28-15(2)4-5-16(28)3/h4-12,24H,13H2,1-3H3.
What are the key properties of 3-(2,5-dimethylpyrrol-1-yl)-5-fluoro-1-[(4-methyl-2-oxochromen-7-yl)methyl]-3H-indol-2-one?
3-(2,5-dimethylpyrrol-1-yl)-5-fluoro-1-[(4-methyl-2-oxochromen-7-yl)methyl]-3H-indol-2-one has a molecular weight of 416.45 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylpyrrol-1-yl)-5-fluoro-1-[(4-methyl-2-oxochromen-7-yl)methyl]-3H-indol-2-one is sourced from PubChem (CID 71728994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).