(3R,3'R,5'R)-5'-benzyl-7-chloro-N-(4-methoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide

C27H26ClN3O3 — CID 51704647

IUPAC(3R,3'R,5'R)-5'-benzyl-7-chloro-N-(4-methoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2C[C@H](Cc3ccccc3)N[C@]23C(=O)Nc2c(Cl)cc(C)cc23)cc1
InChIInChI=1S/C27H26ClN3O3/c1-16-12-21-24(23(28)13-16)30-26(33)27(21)22(15-19(31-27)14-17-6-4-3-5-7-17)25(32)29-18-8-10-20(34-2)11-9-18/h3-13,19,22,31H,14-15H2,1-2H3,(H,29,32)(H,30,33)/t19-,22-,27-/m0/s1
InChIKeyNRKJPEUBGHBDRE-JNMBUGSCSA-N
MW475.98 g/mol
LogP4.66
Rot. Bonds5

About (3R,3'R,5'R)-5'-benzyl-7-chloro-N-(4-methoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide

(3R,3'R,5'R)-5'-benzyl-7-chloro-N-(4-methoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide (PubChem CID 51704647) has the molecular formula C27H26ClN3O3 and a molecular weight of 475.98 g/mol. Its IUPAC name is (3R,3'R,5'R)-5'-benzyl-7-chloro-N-(4-methoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide.

Molecular Properties

Compound Name(3R,3'R,5'R)-5'-benzyl-7-chloro-N-(4-methoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
PubChem CID51704647
Molecular FormulaC27H26ClN3O3
Molecular Weight475.98 g/mol
Exact Mass475.17
IUPAC Name(3R,3'R,5'R)-5'-benzyl-7-chloro-N-(4-methoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2C[C@H](Cc3ccccc3)N[C@]23C(=O)Nc2c(Cl)cc(C)cc23)cc1
InChIInChI=1S/C27H26ClN3O3/c1-16-12-21-24(23(28)13-16)30-26(33)27(21)22(15-19(31-27)14-17-6-4-3-5-7-17)25(32)29-18-8-10-20(34-2)11-9-18/h3-13,19,22,31H,14-15H2,1-2H3,(H,29,32)(H,30,33)/t19-,22-,27-/m0/s1
InChIKeyNRKJPEUBGHBDRE-JNMBUGSCSA-N
XLogP4.66
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.98
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-N-(4-methoxyphenyl)-5-methyl-5'-(2-methylsulfanylethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 73400447
(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'-[(4-hydroxyphenyl)methyl]-N-(4-methoxyphenyl)-6,7-dimethyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 73256566
(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
ethyl 4-[(5'-benzyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl)amino]benzoate
CID 44666776
(2R,3S,8R)-7'-chloro-N-(4-methoxyphenyl)-5'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 26884913
(3S,3'R,5'R)-5-bromo-N-(4-methoxyphenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 26885243
(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
(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
(3R,3'S,5'R)-N-(4-methoxyphenyl)-2-oxo-5'-propan-2-ylspiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 7097418
5'-(3-amino-3-oxopropyl)-7-chloro-N-(2,5-dimethoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 73400489

Frequently Asked Questions

What is the IUPAC name of (3R,3'R,5'R)-5'-benzyl-7-chloro-N-(4-methoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide?
The IUPAC name of (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) is (3R,3'R,5'R)-5'-benzyl-7-chloro-N-(4-methoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide.
What is the SMILES notation for (3R,3'R,5'R)-5'-benzyl-7-chloro-N-(4-methoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide?
The canonical SMILES for (3R,3'R,5'R)-5'-benzyl-7-chloro-N-(4-methoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide is COc1ccc(NC(=O)[C@@H]2C[C@H](Cc3ccccc3)N[C@]23C(=O)Nc2c(Cl)cc(C)cc23)cc1.
What is the InChIKey of (3R,3'R,5'R)-5'-benzyl-7-chloro-N-(4-methoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide?
The InChIKey is NRKJPEUBGHBDRE-JNMBUGSCSA-N. The full InChI is InChI=1S/C27H26ClN3O3/c1-16-12-21-24(23(28)13-16)30-26(33)27(21)22(15-19(31-27)14-17-6-4-3-5-7-17)25(32)29-18-8-10-20(34-2)11-9-18/h3-13,19,22,31H,14-15H2,1-2H3,(H,29,32)(H,30,33)/t19-,22-,27-/m0/s1.
What are the key properties of (3R,3'R,5'R)-5'-benzyl-7-chloro-N-(4-methoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide?
(3R,3'R,5'R)-5'-benzyl-7-chloro-N-(4-methoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide has a molecular weight of 475.98 g/mol, XLogP of 4.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'R,5'R)-5'-benzyl-7-chloro-N-(4-methoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide is sourced from PubChem (CID 51704647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).