3-[[(1'S,3R)-1'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]methyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide

C30H25ClN4O2 — CID 123214734

About 3-[[(1'S,3R)-1'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]methyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide

3-[[(1'S,3R)-1'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]methyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide (PubChem CID 123214734) has the molecular formula C30H25ClN4O2 and a molecular weight of 509.01 g/mol. Its IUPAC name is 3-[[(1'S,3R)-1'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]methyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide.

Molecular Properties

• Compound Name: 3-[[(1'S,3R)-1'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]methyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide
• PubChem CID: 123214734
• Molecular Formula: C30H25ClN4O2
• Molecular Weight: 509.01 g/mol
• Exact Mass: 508.17
• IUPAC Name: 3-[[(1'S,3R)-1'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]methyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide
• SMILES: O=C(Nc1cc(C2CC2)[nH]n1)c1cccc(C[C@@]2(c3ccc(Cl)cc3)C[C@@]23C(=O)Nc2ccccc23)c1
• InChI: InChI=1S/C30H25ClN4O2/c31-22-12-10-21(11-13-22)29(17-30(29)23-6-1-2-7-24(23)32-28(30)37)16-18-4-3-5-20(14-18)27(36)33-26-15-25(34-35-26)19-8-9-19/h1-7,10-15,19H,8-9,16-17H2,(H,32,37)(H2,33,34,35,36)/t29-,30+/m0/s1
• InChIKey: XAGHMFAADORWCS-XZWHSSHBSA-N
• XLogP: 5.97
• TPSA: 86.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.01
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[[(1'S,3R)-1'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]methyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide?

The IUPAC name of 3-[[(1'S,3R)-1'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]methyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide (CID 123214734) is 3-[[(1'S,3R)-1'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]methyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide.

What is the SMILES notation for 3-[[(1'S,3R)-1'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]methyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide?

The canonical SMILES for 3-[[(1'S,3R)-1'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]methyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide is O=C(Nc1cc(C2CC2)[nH]n1)c1cccc(C[C@@]2(c3ccc(Cl)cc3)C[C@@]23C(=O)Nc2ccccc23)c1.

What is the InChIKey of 3-[[(1'S,3R)-1'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]methyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide?

The InChIKey is XAGHMFAADORWCS-XZWHSSHBSA-N. The full InChI is InChI=1S/C30H25ClN4O2/c31-22-12-10-21(11-13-22)29(17-30(29)23-6-1-2-7-24(23)32-28(30)37)16-18-4-3-5-20(14-18)27(36)33-26-15-25(34-35-26)19-8-9-19/h1-7,10-15,19H,8-9,16-17H2,(H,32,37)(H2,33,34,35,36)/t29-,30+/m0/s1.

What are the key properties of 3-[[(1'S,3R)-1'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]methyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide?

3-[[(1'S,3R)-1'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]methyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide has a molecular weight of 509.01 g/mol, XLogP of 5.97, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1'S,3R)-1'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]methyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide is sourced from PubChem (CID 123214734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).