(3S,3'R,5'S)-N-(4-methoxyphenyl)-5,7-dimethyl-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide

C25H31N3O3 — CID 40915583

IUPAC(3S,3'R,5'S)-N-(4-methoxyphenyl)-5,7-dimethyl-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)Nc2c(C)cc(C)cc23)cc1
InChIInChI=1S/C25H31N3O3/c1-14(2)10-18-13-21(23(29)26-17-6-8-19(31-5)9-7-17)25(28-18)20-12-15(3)11-16(4)22(20)27-24(25)30/h6-9,11-12,14,18,21,28H,10,13H2,1-5H3,(H,26,29)(H,27,30)/t18-,21-,25+/m0/s1
InChIKeyCLFJDEZIXUJXCH-CTIGNXTNSA-N
MW421.54 g/mol
LogP4.12
Rot. Bonds5

About (3S,3'R,5'S)-N-(4-methoxyphenyl)-5,7-dimethyl-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide

(3S,3'R,5'S)-N-(4-methoxyphenyl)-5,7-dimethyl-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide (PubChem CID 40915583) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is (3S,3'R,5'S)-N-(4-methoxyphenyl)-5,7-dimethyl-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide.

Molecular Properties

Compound Name(3S,3'R,5'S)-N-(4-methoxyphenyl)-5,7-dimethyl-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
PubChem CID40915583
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name(3S,3'R,5'S)-N-(4-methoxyphenyl)-5,7-dimethyl-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)Nc2c(C)cc(C)cc23)cc1
InChIInChI=1S/C25H31N3O3/c1-14(2)10-18-13-21(23(29)26-17-6-8-19(31-5)9-7-17)25(28-18)20-12-15(3)11-16(4)22(20)27-24(25)30/h6-9,11-12,14,18,21,28H,10,13H2,1-5H3,(H,26,29)(H,27,30)/t18-,21-,25+/m0/s1
InChIKeyCLFJDEZIXUJXCH-CTIGNXTNSA-N
XLogP4.12
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(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'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
7-chloro-N-(4-methoxyphenyl)-5-methyl-5'-(2-methylsulfanylethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 73400447
ethyl 4-[[(3S,3'R,5'R)-5'-[(1R)-1-hydroxyethyl]-5,7-dimethyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate
CID 26913566
N-(2,5-dimethoxyphenyl)-5'-(1-hydroxyethyl)-5,7-dimethyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 73256832
(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
5'-[(4-hydroxyphenyl)methyl]-N-(4-methoxyphenyl)-6,7-dimethyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 73256566
(2'S,3R,8'S)-N-(4-methoxyphenyl)-5,7-dimethyl-2-oxospiro[1H-indole-3,3'-2,4,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium]-2'-carboxamide
CID 7708519
5'-(2-methylpropyl)-2-oxo-N-phenylspiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 75950163
ethyl 4-[[5-chloro-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate
CID 73400511

Frequently Asked Questions

What is the IUPAC name of (3S,3'R,5'S)-N-(4-methoxyphenyl)-5,7-dimethyl-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide?
The IUPAC name of (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) is (3S,3'R,5'S)-N-(4-methoxyphenyl)-5,7-dimethyl-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide.
What is the SMILES notation for (3S,3'R,5'S)-N-(4-methoxyphenyl)-5,7-dimethyl-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide?
The canonical SMILES for (3S,3'R,5'S)-N-(4-methoxyphenyl)-5,7-dimethyl-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)Nc2c(C)cc(C)cc23)cc1.
What is the InChIKey of (3S,3'R,5'S)-N-(4-methoxyphenyl)-5,7-dimethyl-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide?
The InChIKey is CLFJDEZIXUJXCH-CTIGNXTNSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-14(2)10-18-13-21(23(29)26-17-6-8-19(31-5)9-7-17)25(28-18)20-12-15(3)11-16(4)22(20)27-24(25)30/h6-9,11-12,14,18,21,28H,10,13H2,1-5H3,(H,26,29)(H,27,30)/t18-,21-,25+/m0/s1.
What are the key properties of (3S,3'R,5'S)-N-(4-methoxyphenyl)-5,7-dimethyl-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide?
(3S,3'R,5'S)-N-(4-methoxyphenyl)-5,7-dimethyl-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide has a molecular weight of 421.54 g/mol, XLogP of 4.12, 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'S)-N-(4-methoxyphenyl)-5,7-dimethyl-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide is sourced from PubChem (CID 40915583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).