(3R,3'S,5'R)-5-bromo-N-(5-chloro-2-methoxyphenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide

C23H25BrClN3O3 — CID 162945187

IUPAC(3R,3'S,5'R)-5-bromo-N-(5-chloro-2-methoxyphenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H]1C[C@@H](CC(C)C)N[C@]12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C23H25BrClN3O3/c1-12(2)8-15-11-17(21(29)26-19-10-14(25)5-7-20(19)31-3)23(28-15)16-9-13(24)4-6-18(16)27-22(23)30/h4-7,9-10,12,15,17,28H,8,11H2,1-3H3,(H,26,29)(H,27,30)/t15-,17-,23+/m1/s1
InChIKeyNLTNHGAFDDAGFA-YAEBDLLGSA-N
MW506.83 g/mol
LogP4.92
Rot. Bonds5

About (3R,3'S,5'R)-5-bromo-N-(5-chloro-2-methoxyphenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide

(3R,3'S,5'R)-5-bromo-N-(5-chloro-2-methoxyphenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide (PubChem CID 162945187) has the molecular formula C23H25BrClN3O3 and a molecular weight of 506.83 g/mol. Its IUPAC name is (3R,3'S,5'R)-5-bromo-N-(5-chloro-2-methoxyphenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide.

Molecular Properties

Compound Name(3R,3'S,5'R)-5-bromo-N-(5-chloro-2-methoxyphenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
PubChem CID162945187
Molecular FormulaC23H25BrClN3O3
Molecular Weight506.83 g/mol
Exact Mass505.08
IUPAC Name(3R,3'S,5'R)-5-bromo-N-(5-chloro-2-methoxyphenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H]1C[C@@H](CC(C)C)N[C@]12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C23H25BrClN3O3/c1-12(2)8-15-11-17(21(29)26-19-10-14(25)5-7-20(19)31-3)23(28-15)16-9-13(24)4-6-18(16)27-22(23)30/h4-7,9-10,12,15,17,28H,8,11H2,1-3H3,(H,26,29)(H,27,30)/t15-,17-,23+/m1/s1
InChIKeyNLTNHGAFDDAGFA-YAEBDLLGSA-N
XLogP4.92
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.83
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3R,3'S,5'R)-5-bromo-N-(5-chloro-2-methoxyphenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide with MolForge

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Related Compounds

(3S,3'R,5'R)-N-(5-chloro-2-methoxyphenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 26913371
(3R,3'S,5'S)-5'-(2-amino-2-oxoethyl)-5-bromo-N-(5-chloro-2-methoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 40914019
(3S,3'R,5'R)-5-bromo-N-(4-methoxyphenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 26885243
(3R,3'R,5'R)-5-chloro-N-(5-chloro-2-methoxyphenyl)-5'-[(1S)-1-hydroxyethyl]-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 124870361
(3R,3'R,5'S)-5'-(2-amino-2-oxoethyl)-5-bromo-N-(2,5-dimethoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 40915911
5-bromo-N-(2,5-dimethoxyphenyl)-5'-(2-methylsulfanylethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 73400160
5-chloro-N-(2,5-dimethoxyphenyl)-5'-(2-methylsulfanylethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 73400198
ethyl 4-[[5-chloro-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate
CID 73400511
(3R,3'S,5'R)-7-chloro-N-(5-chloro-2-methoxyphenyl)-5'-[(1S)-1-hydroxyethyl]-5-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 40944766
5'-(2-amino-2-oxoethyl)-7-chloro-N-(5-chloro-2-methoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 73400714
(3R,3'R,5'R)-N-(5-chloro-2-methoxyphenyl)-5'-[(1R)-1-hydroxyethyl]-7-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 51705591
(3S,3'R,5'R)-N-(5-chloro-2-methoxyphenyl)-5'-[(1S)-1-hydroxyethyl]-7-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 124826949

Frequently Asked Questions

What is the IUPAC name of (3R,3'S,5'R)-5-bromo-N-(5-chloro-2-methoxyphenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide?
The IUPAC name of (3R,3'S,5'R)-5-bromo-N-(5-chloro-2-methoxyphenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide (CID 162945187) is (3R,3'S,5'R)-5-bromo-N-(5-chloro-2-methoxyphenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide.
What is the SMILES notation for (3R,3'S,5'R)-5-bromo-N-(5-chloro-2-methoxyphenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide?
The canonical SMILES for (3R,3'S,5'R)-5-bromo-N-(5-chloro-2-methoxyphenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide is COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@@H](CC(C)C)N[C@]12C(=O)Nc1ccc(Br)cc12.
What is the InChIKey of (3R,3'S,5'R)-5-bromo-N-(5-chloro-2-methoxyphenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide?
The InChIKey is NLTNHGAFDDAGFA-YAEBDLLGSA-N. The full InChI is InChI=1S/C23H25BrClN3O3/c1-12(2)8-15-11-17(21(29)26-19-10-14(25)5-7-20(19)31-3)23(28-15)16-9-13(24)4-6-18(16)27-22(23)30/h4-7,9-10,12,15,17,28H,8,11H2,1-3H3,(H,26,29)(H,27,30)/t15-,17-,23+/m1/s1.
What are the key properties of (3R,3'S,5'R)-5-bromo-N-(5-chloro-2-methoxyphenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide?
(3R,3'S,5'R)-5-bromo-N-(5-chloro-2-methoxyphenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide has a molecular weight of 506.83 g/mol, XLogP of 4.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'S,5'R)-5-bromo-N-(5-chloro-2-methoxyphenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide is sourced from PubChem (CID 162945187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).