(3S,3'R,5'R)-5-bromo-N-(4-methoxyphenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide

C23H26BrN3O3 — CID 26885243

IUPAC(3S,3'R,5'R)-5-bromo-N-(4-methoxyphenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2C[C@@H](CC(C)C)N[C@@]23C(=O)Nc2ccc(Br)cc23)cc1
InChIInChI=1S/C23H26BrN3O3/c1-13(2)10-16-12-19(21(28)25-15-5-7-17(30-3)8-6-15)23(27-16)18-11-14(24)4-9-20(18)26-22(23)29/h4-9,11,13,16,19,27H,10,12H2,1-3H3,(H,25,28)(H,26,29)/t16-,19+,23-/m1/s1
InChIKeyCYFYLSKKHIEEQC-BVZALQNUSA-N
MW472.38 g/mol
LogP4.27
Rot. Bonds5

About (3S,3'R,5'R)-5-bromo-N-(4-methoxyphenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide

(3S,3'R,5'R)-5-bromo-N-(4-methoxyphenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide (PubChem CID 26885243) has the molecular formula C23H26BrN3O3 and a molecular weight of 472.38 g/mol. Its IUPAC name is (3S,3'R,5'R)-5-bromo-N-(4-methoxyphenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide.

Molecular Properties

Compound Name(3S,3'R,5'R)-5-bromo-N-(4-methoxyphenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
PubChem CID26885243
Molecular FormulaC23H26BrN3O3
Molecular Weight472.38 g/mol
Exact Mass471.12
IUPAC Name(3S,3'R,5'R)-5-bromo-N-(4-methoxyphenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2C[C@@H](CC(C)C)N[C@@]23C(=O)Nc2ccc(Br)cc23)cc1
InChIInChI=1S/C23H26BrN3O3/c1-13(2)10-16-12-19(21(28)25-15-5-7-17(30-3)8-6-15)23(27-16)18-11-14(24)4-9-20(18)26-22(23)29/h4-9,11,13,16,19,27H,10,12H2,1-3H3,(H,25,28)(H,26,29)/t16-,19+,23-/m1/s1
InChIKeyCYFYLSKKHIEEQC-BVZALQNUSA-N
XLogP4.27
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,3'R,5'S)-N-(4-methoxyphenyl)-5,7-dimethyl-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 40915583
5'-(2-methylpropyl)-2-oxo-N-phenylspiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 75950163
(3S,3'R,5'R)-5'-[(1R)-1-hydroxyethyl]-N-(4-methoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 40901875
(3S,3'S,5'R)-5'-[(1R)-1-hydroxyethyl]-N-(4-methoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 26913438
ethyl 4-[[5-chloro-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate
CID 73400511
(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
(3R,3'S,5'R)-N-(4-methoxyphenyl)-2-oxo-5'-propan-2-ylspiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 7097418
(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
5'-bromo-N-(4-methoxyphenyl)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 73400372
(3S,3'S,5'S)-7-chloro-N-(2,5-dimethoxyphenyl)-5-methyl-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 40920351
(3R,3'R,5'R)-5'-benzyl-7-chloro-N-(4-methoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 51704647

Frequently Asked Questions

What is the IUPAC name of (3S,3'R,5'R)-5-bromo-N-(4-methoxyphenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide?
The IUPAC name of (3S,3'R,5'R)-5-bromo-N-(4-methoxyphenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide (CID 26885243) is (3S,3'R,5'R)-5-bromo-N-(4-methoxyphenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide.
What is the SMILES notation for (3S,3'R,5'R)-5-bromo-N-(4-methoxyphenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide?
The canonical SMILES for (3S,3'R,5'R)-5-bromo-N-(4-methoxyphenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide is COc1ccc(NC(=O)[C@@H]2C[C@@H](CC(C)C)N[C@@]23C(=O)Nc2ccc(Br)cc23)cc1.
What is the InChIKey of (3S,3'R,5'R)-5-bromo-N-(4-methoxyphenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide?
The InChIKey is CYFYLSKKHIEEQC-BVZALQNUSA-N. The full InChI is InChI=1S/C23H26BrN3O3/c1-13(2)10-16-12-19(21(28)25-15-5-7-17(30-3)8-6-15)23(27-16)18-11-14(24)4-9-20(18)26-22(23)29/h4-9,11,13,16,19,27H,10,12H2,1-3H3,(H,25,28)(H,26,29)/t16-,19+,23-/m1/s1.
What are the key properties of (3S,3'R,5'R)-5-bromo-N-(4-methoxyphenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide?
(3S,3'R,5'R)-5-bromo-N-(4-methoxyphenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide has a molecular weight of 472.38 g/mol, XLogP of 4.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R,5'R)-5-bromo-N-(4-methoxyphenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide is sourced from PubChem (CID 26885243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).