4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-7-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[3H-indene-2,1'-cyclopentane]-1-one

C37H38N6O — CID 90137531

About 4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-7-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[3H-indene-2,1'-cyclopentane]-1-one

4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-7-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[3H-indene-2,1'-cyclopentane]-1-one (PubChem CID 90137531) has the molecular formula C37H38N6O and a molecular weight of 582.75 g/mol. Its IUPAC name is 4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-7-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[3H-indene-2,1'-cyclopentane]-1-one.

Molecular Properties

• Compound Name: 4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-7-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[3H-indene-2,1'-cyclopentane]-1-one
• PubChem CID: 90137531
• Molecular Formula: C37H38N6O
• Molecular Weight: 582.75 g/mol
• Exact Mass: 582.31
• IUPAC Name: 4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-7-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[3H-indene-2,1'-cyclopentane]-1-one
• SMILES: O=C1c2c(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)ccc(-c3ccc4nc([C@@H]5CCCN5)[nH]c4c3)c2CC12CCCC2
• InChI: InChI=1S/C37H38N6O/c44-34-33-26(22-7-9-23(10-8-22)32-21-40-35(43-32)29-5-3-17-38-29)13-12-25(27(33)20-37(34)15-1-2-16-37)24-11-14-28-31(19-24)42-36(41-28)30-6-4-18-39-30/h7-14,19,21,29-30,38-39H,1-6,15-18,20H2,(H,40,43)(H,41,42)/t29-,30-/m0/s1
• InChIKey: NEMWTEBZFZMFEA-KYJUHHDHSA-N
• XLogP: 7.44
• TPSA: 98.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.75
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-7-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[3H-indene-2,1'-cyclopentane]-1-one?

The IUPAC name of 4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-7-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[3H-indene-2,1'-cyclopentane]-1-one (CID 90137531) is 4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-7-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[3H-indene-2,1'-cyclopentane]-1-one.

What is the SMILES notation for 4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-7-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[3H-indene-2,1'-cyclopentane]-1-one?

The canonical SMILES for 4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-7-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[3H-indene-2,1'-cyclopentane]-1-one is O=C1c2c(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)ccc(-c3ccc4nc([C@@H]5CCCN5)[nH]c4c3)c2CC12CCCC2.

What is the InChIKey of 4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-7-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[3H-indene-2,1'-cyclopentane]-1-one?

The InChIKey is NEMWTEBZFZMFEA-KYJUHHDHSA-N. The full InChI is InChI=1S/C37H38N6O/c44-34-33-26(22-7-9-23(10-8-22)32-21-40-35(43-32)29-5-3-17-38-29)13-12-25(27(33)20-37(34)15-1-2-16-37)24-11-14-28-31(19-24)42-36(41-28)30-6-4-18-39-30/h7-14,19,21,29-30,38-39H,1-6,15-18,20H2,(H,40,43)(H,41,42)/t29-,30-/m0/s1.

What are the key properties of 4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-7-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[3H-indene-2,1'-cyclopentane]-1-one?

4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-7-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[3H-indene-2,1'-cyclopentane]-1-one has a molecular weight of 582.75 g/mol, XLogP of 7.44, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-7-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[3H-indene-2,1'-cyclopentane]-1-one is sourced from PubChem (CID 90137531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).