(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

C21H20BrClN4O4 — CID 40914019

IUPAC(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
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H]1C[C@@H](CC(N)=O)N[C@]12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C21H20BrClN4O4/c1-31-17-5-3-11(23)7-16(17)25-19(29)14-8-12(9-18(24)28)27-21(14)13-6-10(22)2-4-15(13)26-20(21)30/h2-7,12,14,27H,8-9H2,1H3,(H2,24,28)(H,25,29)(H,26,30)/t12-,14+,21-/m0/s1
InChIKeyQXHHTWPQPJNDRS-UPBLURMWSA-N
MW507.77 g/mol
LogP2.75
Rot. Bonds5

About (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

(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 (PubChem CID 40914019) has the molecular formula C21H20BrClN4O4 and a molecular weight of 507.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40914019
Molecular FormulaC21H20BrClN4O4
Molecular Weight507.77 g/mol
Exact Mass506.04
IUPAC Name(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
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H]1C[C@@H](CC(N)=O)N[C@]12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C21H20BrClN4O4/c1-31-17-5-3-11(23)7-16(17)25-19(29)14-8-12(9-18(24)28)27-21(14)13-6-10(22)2-4-15(13)26-20(21)30/h2-7,12,14,27H,8-9H2,1H3,(H2,24,28)(H,25,29)(H,26,30)/t12-,14+,21-/m0/s1
InChIKeyQXHHTWPQPJNDRS-UPBLURMWSA-N
XLogP2.75
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.77
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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'R)-5-bromo-N-(5-chloro-2-methoxyphenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 162945187
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)-5-chloro-N-(5-chloro-2-methoxyphenyl)-5'-[(1S)-1-hydroxyethyl]-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 124870361
5-bromo-N-(2,5-dimethoxyphenyl)-5'-(2-methylsulfanylethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 73400160
(3S,3'R,5'R)-N-(5-chloro-2-methoxyphenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 26913371
5-chloro-N-(2,5-dimethoxyphenyl)-5'-(2-methylsulfanylethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 73400198
(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'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'R)-N-(2,5-dimethoxyphenyl)-5-methyl-5'-(2-methylsulfanylethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 40893444
7-chloro-N-(5-chloro-2-methoxyphenyl)-5'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 73399441
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@@H](CC(N)=O)N[C@]12C(=O)Nc1ccc(Br)cc12.
What is the InChIKey of (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?
The InChIKey is QXHHTWPQPJNDRS-UPBLURMWSA-N. The full InChI is InChI=1S/C21H20BrClN4O4/c1-31-17-5-3-11(23)7-16(17)25-19(29)14-8-12(9-18(24)28)27-21(14)13-6-10(22)2-4-15(13)26-20(21)30/h2-7,12,14,27H,8-9H2,1H3,(H2,24,28)(H,25,29)(H,26,30)/t12-,14+,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 507.77 g/mol, XLogP of 2.75, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 40914019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).