(3S,3'S,4'S,5'S)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-5'-(2-hydroxyethyl)-4'-nitrospiro[1H-indole-3,2'-pyrrolidine]-2-one

C23H23Cl2N3O4 — CID 118439510

About (3S,3'S,4'S,5'S)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-5'-(2-hydroxyethyl)-4'-nitrospiro[1H-indole-3,2'-pyrrolidine]-2-one

(3S,3'S,4'S,5'S)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-5'-(2-hydroxyethyl)-4'-nitrospiro[1H-indole-3,2'-pyrrolidine]-2-one (PubChem CID 118439510) has the molecular formula C23H23Cl2N3O4 and a molecular weight of 476.36 g/mol. Its IUPAC name is (3S,3'S,4'S,5'S)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-5'-(2-hydroxyethyl)-4'-nitrospiro[1H-indole-3,2'-pyrrolidine]-2-one.

Molecular Properties

• Compound Name: (3S,3'S,4'S,5'S)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-5'-(2-hydroxyethyl)-4'-nitrospiro[1H-indole-3,2'-pyrrolidine]-2-one
• PubChem CID: 118439510
• Molecular Formula: C23H23Cl2N3O4
• Molecular Weight: 476.36 g/mol
• Exact Mass: 475.11
• IUPAC Name: (3S,3'S,4'S,5'S)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-5'-(2-hydroxyethyl)-4'-nitrospiro[1H-indole-3,2'-pyrrolidine]-2-one
• SMILES: O=C1Nc2cc(Cl)ccc2[C@@]12[C@@H](c1cccc(Cl)c1)[C@H]([N+](=O)[O-])[C@H](CCO)N2CC1CC1
• InChI: InChI=1S/C23H23Cl2N3O4/c24-15-3-1-2-14(10-15)20-21(28(31)32)19(8-9-29)27(12-13-4-5-13)23(20)17-7-6-16(25)11-18(17)26-22(23)30/h1-3,6-7,10-11,13,19-21,29H,4-5,8-9,12H2,(H,26,30)/t19-,20-,21+,23+/m0/s1
• InChIKey: DXNMWFMQACJCSF-NNXSRULWSA-N
• XLogP: 4.05
• TPSA: 95.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.36
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,3'S,4'S,5'S)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-5'-(2-hydroxyethyl)-4'-nitrospiro[1H-indole-3,2'-pyrrolidine]-2-one?

The IUPAC name of (3S,3'S,4'S,5'S)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-5'-(2-hydroxyethyl)-4'-nitrospiro[1H-indole-3,2'-pyrrolidine]-2-one (CID 118439510) is (3S,3'S,4'S,5'S)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-5'-(2-hydroxyethyl)-4'-nitrospiro[1H-indole-3,2'-pyrrolidine]-2-one.

What is the SMILES notation for (3S,3'S,4'S,5'S)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-5'-(2-hydroxyethyl)-4'-nitrospiro[1H-indole-3,2'-pyrrolidine]-2-one?

The canonical SMILES for (3S,3'S,4'S,5'S)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-5'-(2-hydroxyethyl)-4'-nitrospiro[1H-indole-3,2'-pyrrolidine]-2-one is O=C1Nc2cc(Cl)ccc2[C@@]12[C@@H](c1cccc(Cl)c1)[C@H]([N+](=O)[O-])[C@H](CCO)N2CC1CC1.

What is the InChIKey of (3S,3'S,4'S,5'S)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-5'-(2-hydroxyethyl)-4'-nitrospiro[1H-indole-3,2'-pyrrolidine]-2-one?

The InChIKey is DXNMWFMQACJCSF-NNXSRULWSA-N. The full InChI is InChI=1S/C23H23Cl2N3O4/c24-15-3-1-2-14(10-15)20-21(28(31)32)19(8-9-29)27(12-13-4-5-13)23(20)17-7-6-16(25)11-18(17)26-22(23)30/h1-3,6-7,10-11,13,19-21,29H,4-5,8-9,12H2,(H,26,30)/t19-,20-,21+,23+/m0/s1.

What are the key properties of (3S,3'S,4'S,5'S)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-5'-(2-hydroxyethyl)-4'-nitrospiro[1H-indole-3,2'-pyrrolidine]-2-one?

(3S,3'S,4'S,5'S)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-5'-(2-hydroxyethyl)-4'-nitrospiro[1H-indole-3,2'-pyrrolidine]-2-one has a molecular weight of 476.36 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'S,4'S,5'S)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-5'-(2-hydroxyethyl)-4'-nitrospiro[1H-indole-3,2'-pyrrolidine]-2-one is sourced from PubChem (CID 118439510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).