5-bromo-N-(2,5-dimethoxyphenyl)-5'-(2-methylsulfanylethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide

C23H26BrN3O4S — CID 73400160

IUPAC5-bromo-N-(2,5-dimethoxyphenyl)-5'-(2-methylsulfanylethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)C2CC(CCSC)NC23C(=O)Nc2ccc(Br)cc23)c1
InChIInChI=1S/C23H26BrN3O4S/c1-30-15-5-7-20(31-2)19(12-15)25-21(28)17-11-14(8-9-32-3)27-23(17)16-10-13(24)4-6-18(16)26-22(23)29/h4-7,10,12,14,17,27H,8-9,11H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyLRVYJXSZRDWEEE-UHFFFAOYSA-N
MW520.45 g/mol
LogP3.98
Rot. Bonds7

About 5-bromo-N-(2,5-dimethoxyphenyl)-5'-(2-methylsulfanylethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide

5-bromo-N-(2,5-dimethoxyphenyl)-5'-(2-methylsulfanylethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide (PubChem CID 73400160) has the molecular formula C23H26BrN3O4S and a molecular weight of 520.45 g/mol. Its IUPAC name is 5-bromo-N-(2,5-dimethoxyphenyl)-5'-(2-methylsulfanylethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(2,5-dimethoxyphenyl)-5'-(2-methylsulfanylethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
PubChem CID73400160
Molecular FormulaC23H26BrN3O4S
Molecular Weight520.45 g/mol
Exact Mass519.08
IUPAC Name5-bromo-N-(2,5-dimethoxyphenyl)-5'-(2-methylsulfanylethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)C2CC(CCSC)NC23C(=O)Nc2ccc(Br)cc23)c1
InChIInChI=1S/C23H26BrN3O4S/c1-30-15-5-7-20(31-2)19(12-15)25-21(28)17-11-14(8-9-32-3)27-23(17)16-10-13(24)4-6-18(16)26-22(23)29/h4-7,10,12,14,17,27H,8-9,11H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyLRVYJXSZRDWEEE-UHFFFAOYSA-N
XLogP3.98
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.45
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,3'R,5'S)-N-(2,5-dimethoxyphenyl)-5-methyl-5'-(2-methylsulfanylethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 26913649
(3S,3'S,5'R)-N-(2,5-dimethoxyphenyl)-5-methyl-5'-(2-methylsulfanylethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 40893444
5-chloro-N-(2,5-dimethoxyphenyl)-5'-(2-methylsulfanylethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 73400198
(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
(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
(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
(3R,3'S,5'S)-N-(2,5-dimethoxyphenyl)-5-fluoro-5'-[(1R)-1-hydroxyethyl]-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 51808887
(3S,3'R,5'R)-5-bromo-N-(4-methoxyphenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 26885243
7-chloro-N-(4-methoxyphenyl)-5-methyl-5'-(2-methylsulfanylethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 73400447
5'-(3-amino-3-oxopropyl)-7-chloro-N-(2,5-dimethoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 73400489
(3S,3'S,5'R)-5'-(2-amino-2-oxoethyl)-7-chloro-N-(2,5-dimethoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 26885161
(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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2,5-dimethoxyphenyl)-5'-(2-methylsulfanylethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide?
The IUPAC name of 5-bromo-N-(2,5-dimethoxyphenyl)-5'-(2-methylsulfanylethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide (CID 73400160) is 5-bromo-N-(2,5-dimethoxyphenyl)-5'-(2-methylsulfanylethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide.
What is the SMILES notation for 5-bromo-N-(2,5-dimethoxyphenyl)-5'-(2-methylsulfanylethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide?
The canonical SMILES for 5-bromo-N-(2,5-dimethoxyphenyl)-5'-(2-methylsulfanylethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide is COc1ccc(OC)c(NC(=O)C2CC(CCSC)NC23C(=O)Nc2ccc(Br)cc23)c1.
What is the InChIKey of 5-bromo-N-(2,5-dimethoxyphenyl)-5'-(2-methylsulfanylethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide?
The InChIKey is LRVYJXSZRDWEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O4S/c1-30-15-5-7-20(31-2)19(12-15)25-21(28)17-11-14(8-9-32-3)27-23(17)16-10-13(24)4-6-18(16)26-22(23)29/h4-7,10,12,14,17,27H,8-9,11H2,1-3H3,(H,25,28)(H,26,29).
What are the key properties of 5-bromo-N-(2,5-dimethoxyphenyl)-5'-(2-methylsulfanylethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide?
5-bromo-N-(2,5-dimethoxyphenyl)-5'-(2-methylsulfanylethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide has a molecular weight of 520.45 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2,5-dimethoxyphenyl)-5'-(2-methylsulfanylethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide is sourced from PubChem (CID 73400160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).