N-[7-(3-fluoro-2-methoxyphenyl)-3-oxo-1,2-dihydroinden-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide

C29H30FN3O3 — CID 161392997

IUPACN-[7-(3-fluoro-2-methoxyphenyl)-3-oxo-1,2-dihydroinden-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide
SMILESCOc1c(F)cccc1-c1ccc(NC(=O)c2ccc(NCCN3CCCC3)cc2)c2c1CCC2=O
InChIInChI=1S/C29H30FN3O3/c1-36-28-23(5-4-6-24(28)30)21-11-13-25(27-22(21)12-14-26(27)34)32-29(35)19-7-9-20(10-8-19)31-15-18-33-16-2-3-17-33/h4-11,13,31H,2-3,12,14-18H2,1H3,(H,32,35)
InChIKeyVTFUFWVRZVYOOT-UHFFFAOYSA-N
MW487.58 g/mol
LogP5.39
Rot. Bonds8

About N-[7-(3-fluoro-2-methoxyphenyl)-3-oxo-1,2-dihydroinden-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide

N-[7-(3-fluoro-2-methoxyphenyl)-3-oxo-1,2-dihydroinden-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide (PubChem CID 161392997) has the molecular formula C29H30FN3O3 and a molecular weight of 487.58 g/mol. Its IUPAC name is N-[7-(3-fluoro-2-methoxyphenyl)-3-oxo-1,2-dihydroinden-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide.

Molecular Properties

Compound NameN-[7-(3-fluoro-2-methoxyphenyl)-3-oxo-1,2-dihydroinden-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide
PubChem CID161392997
Molecular FormulaC29H30FN3O3
Molecular Weight487.58 g/mol
Exact Mass487.23
IUPAC NameN-[7-(3-fluoro-2-methoxyphenyl)-3-oxo-1,2-dihydroinden-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide
SMILESCOc1c(F)cccc1-c1ccc(NC(=O)c2ccc(NCCN3CCCC3)cc2)c2c1CCC2=O
InChIInChI=1S/C29H30FN3O3/c1-36-28-23(5-4-6-24(28)30)21-11-13-25(27-22(21)12-14-26(27)34)32-29(35)19-7-9-20(10-8-19)31-15-18-33-16-2-3-17-33/h4-11,13,31H,2-3,12,14-18H2,1H3,(H,32,35)
InChIKeyVTFUFWVRZVYOOT-UHFFFAOYSA-N
XLogP5.39
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[7-(3-fluoro-2-methoxyphenyl)-3-oxo-1,2-dihydroinden-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide 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 N-[7-(3-fluoro-2-methoxyphenyl)-3-oxo-1,2-dihydroinden-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide?
The IUPAC name of N-[7-(3-fluoro-2-methoxyphenyl)-3-oxo-1,2-dihydroinden-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide (CID 161392997) is N-[7-(3-fluoro-2-methoxyphenyl)-3-oxo-1,2-dihydroinden-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide.
What is the SMILES notation for N-[7-(3-fluoro-2-methoxyphenyl)-3-oxo-1,2-dihydroinden-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide?
The canonical SMILES for N-[7-(3-fluoro-2-methoxyphenyl)-3-oxo-1,2-dihydroinden-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide is COc1c(F)cccc1-c1ccc(NC(=O)c2ccc(NCCN3CCCC3)cc2)c2c1CCC2=O.
What is the InChIKey of N-[7-(3-fluoro-2-methoxyphenyl)-3-oxo-1,2-dihydroinden-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide?
The InChIKey is VTFUFWVRZVYOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O3/c1-36-28-23(5-4-6-24(28)30)21-11-13-25(27-22(21)12-14-26(27)34)32-29(35)19-7-9-20(10-8-19)31-15-18-33-16-2-3-17-33/h4-11,13,31H,2-3,12,14-18H2,1H3,(H,32,35).
What are the key properties of N-[7-(3-fluoro-2-methoxyphenyl)-3-oxo-1,2-dihydroinden-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide?
N-[7-(3-fluoro-2-methoxyphenyl)-3-oxo-1,2-dihydroinden-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide has a molecular weight of 487.58 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(3-fluoro-2-methoxyphenyl)-3-oxo-1,2-dihydroinden-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide is sourced from PubChem (CID 161392997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).