3-[(4S)-2-oxo-4-[5-(pyrimidin-5-ylmethyl)spiro[2H-indole-3,1'-cyclopropane]-1-carbonyl]pyrrolidin-1-yl]benzonitrile

C27H23N5O2 — CID 90124525

About 3-[(4S)-2-oxo-4-[5-(pyrimidin-5-ylmethyl)spiro[2H-indole-3,1'-cyclopropane]-1-carbonyl]pyrrolidin-1-yl]benzonitrile

3-[(4S)-2-oxo-4-[5-(pyrimidin-5-ylmethyl)spiro[2H-indole-3,1'-cyclopropane]-1-carbonyl]pyrrolidin-1-yl]benzonitrile (PubChem CID 90124525) has the molecular formula C27H23N5O2 and a molecular weight of 449.51 g/mol. Its IUPAC name is 3-[(4S)-2-oxo-4-[5-(pyrimidin-5-ylmethyl)spiro[2H-indole-3,1'-cyclopropane]-1-carbonyl]pyrrolidin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(4S)-2-oxo-4-[5-(pyrimidin-5-ylmethyl)spiro[2H-indole-3,1'-cyclopropane]-1-carbonyl]pyrrolidin-1-yl]benzonitrile
• PubChem CID: 90124525
• Molecular Formula: C27H23N5O2
• Molecular Weight: 449.51 g/mol
• Exact Mass: 449.19
• IUPAC Name: 3-[(4S)-2-oxo-4-[5-(pyrimidin-5-ylmethyl)spiro[2H-indole-3,1'-cyclopropane]-1-carbonyl]pyrrolidin-1-yl]benzonitrile
• SMILES: N#Cc1cccc(N2C[C@@H](C(=O)N3CC4(CC4)c4cc(Cc5cncnc5)ccc43)CC2=O)c1
• InChI: InChI=1S/C27H23N5O2/c28-12-19-2-1-3-22(9-19)31-15-21(11-25(31)33)26(34)32-16-27(6-7-27)23-10-18(4-5-24(23)32)8-20-13-29-17-30-14-20/h1-5,9-10,13-14,17,21H,6-8,11,15-16H2/t21-/m0/s1
• InChIKey: UXJQCWLMERSLMD-NRFANRHFSA-N
• XLogP: 3.37
• TPSA: 90.19 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.51
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-2-oxo-4-[5-(pyrimidin-5-ylmethyl)spiro[2H-indole-3,1'-cyclopropane]-1-carbonyl]pyrrolidin-1-yl]benzonitrile?

The IUPAC name of 3-[(4S)-2-oxo-4-[5-(pyrimidin-5-ylmethyl)spiro[2H-indole-3,1'-cyclopropane]-1-carbonyl]pyrrolidin-1-yl]benzonitrile (CID 90124525) is 3-[(4S)-2-oxo-4-[5-(pyrimidin-5-ylmethyl)spiro[2H-indole-3,1'-cyclopropane]-1-carbonyl]pyrrolidin-1-yl]benzonitrile.

What is the SMILES notation for 3-[(4S)-2-oxo-4-[5-(pyrimidin-5-ylmethyl)spiro[2H-indole-3,1'-cyclopropane]-1-carbonyl]pyrrolidin-1-yl]benzonitrile?

The canonical SMILES for 3-[(4S)-2-oxo-4-[5-(pyrimidin-5-ylmethyl)spiro[2H-indole-3,1'-cyclopropane]-1-carbonyl]pyrrolidin-1-yl]benzonitrile is N#Cc1cccc(N2C[C@@H](C(=O)N3CC4(CC4)c4cc(Cc5cncnc5)ccc43)CC2=O)c1.

What is the InChIKey of 3-[(4S)-2-oxo-4-[5-(pyrimidin-5-ylmethyl)spiro[2H-indole-3,1'-cyclopropane]-1-carbonyl]pyrrolidin-1-yl]benzonitrile?

The InChIKey is UXJQCWLMERSLMD-NRFANRHFSA-N. The full InChI is InChI=1S/C27H23N5O2/c28-12-19-2-1-3-22(9-19)31-15-21(11-25(31)33)26(34)32-16-27(6-7-27)23-10-18(4-5-24(23)32)8-20-13-29-17-30-14-20/h1-5,9-10,13-14,17,21H,6-8,11,15-16H2/t21-/m0/s1.

What are the key properties of 3-[(4S)-2-oxo-4-[5-(pyrimidin-5-ylmethyl)spiro[2H-indole-3,1'-cyclopropane]-1-carbonyl]pyrrolidin-1-yl]benzonitrile?

3-[(4S)-2-oxo-4-[5-(pyrimidin-5-ylmethyl)spiro[2H-indole-3,1'-cyclopropane]-1-carbonyl]pyrrolidin-1-yl]benzonitrile has a molecular weight of 449.51 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S)-2-oxo-4-[5-(pyrimidin-5-ylmethyl)spiro[2H-indole-3,1'-cyclopropane]-1-carbonyl]pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 90124525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).