methyl 4-[[(2'R,3R,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate

C32H32BrClFN3O5 — CID 53236634

IUPACmethyl 4-[[(2'R,3R,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@@]3(C(=O)Nc4cc(Br)ccc43)[C@H]2c2cccc(Cl)c2F)c(OC)c1
InChIInChI=1S/C32H32BrClFN3O5/c1-31(2,3)15-24-32(19-11-10-17(33)14-22(19)37-30(32)41)25(18-7-6-8-20(34)26(18)35)27(38-24)28(39)36-21-12-9-16(29(40)43-5)13-23(21)42-4/h6-14,24-25,27,38H,15H2,1-5H3,(H,36,39)(H,37,41)/t24-,25-,27+,32+/m0/s1
InChIKeyOYBLRWATCCSCJW-AWOIFXJGSA-N
MW672.98 g/mol
LogP6.43
Rot. Bonds6

About methyl 4-[[(2'R,3R,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate

methyl 4-[[(2'R,3R,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate (PubChem CID 53236634) has the molecular formula C32H32BrClFN3O5 and a molecular weight of 672.98 g/mol. Its IUPAC name is methyl 4-[[(2'R,3R,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[(2'R,3R,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate
PubChem CID53236634
Molecular FormulaC32H32BrClFN3O5
Molecular Weight672.98 g/mol
Exact Mass671.12
IUPAC Namemethyl 4-[[(2'R,3R,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@@]3(C(=O)Nc4cc(Br)ccc43)[C@H]2c2cccc(Cl)c2F)c(OC)c1
InChIInChI=1S/C32H32BrClFN3O5/c1-31(2,3)15-24-32(19-11-10-17(33)14-22(19)37-30(32)41)25(18-7-6-8-20(34)26(18)35)27(38-24)28(39)36-21-12-9-16(29(40)43-5)13-23(21)42-4/h6-14,24-25,27,38H,15H2,1-5H3,(H,36,39)(H,37,41)/t24-,25-,27+,32+/m0/s1
InChIKeyOYBLRWATCCSCJW-AWOIFXJGSA-N
XLogP6.43
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.98
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[(2'R,3R,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate with MolForge

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Related Compounds

4-[[(2'R,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid
CID 66624686
methyl 4-[[(2'R,3'R,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate
CID 67226947
methyl 4-[[(2'R,3'S,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate
CID 66625092
methyl 4-[[(2'R,3R,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate
CID 56941520
(2'R,3R,3'R,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 154731716
methyl 3-butoxy-4-[[(2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate
CID 67227890
methyl 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate
CID 118496715
4-[[(2'R,3'R,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid
CID 67227302
(2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[4-(dimethylamino)-2-methoxyphenyl]-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 67226919
4-[[(2'R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-ethoxybenzoic acid
CID 66624891
(2'R,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-(2-hydroxyethoxy)-2-methoxyphenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 67466114
3'-(3-bromo-2-fluorophenyl)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 75985336

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2'R,3R,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate?
The IUPAC name of methyl 4-[[(2'R,3R,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate (CID 53236634) is methyl 4-[[(2'R,3R,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[[(2'R,3R,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[[(2'R,3R,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate is COC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@@]3(C(=O)Nc4cc(Br)ccc43)[C@H]2c2cccc(Cl)c2F)c(OC)c1.
What is the InChIKey of methyl 4-[[(2'R,3R,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate?
The InChIKey is OYBLRWATCCSCJW-AWOIFXJGSA-N. The full InChI is InChI=1S/C32H32BrClFN3O5/c1-31(2,3)15-24-32(19-11-10-17(33)14-22(19)37-30(32)41)25(18-7-6-8-20(34)26(18)35)27(38-24)28(39)36-21-12-9-16(29(40)43-5)13-23(21)42-4/h6-14,24-25,27,38H,15H2,1-5H3,(H,36,39)(H,37,41)/t24-,25-,27+,32+/m0/s1.
What are the key properties of methyl 4-[[(2'R,3R,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate?
methyl 4-[[(2'R,3R,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate has a molecular weight of 672.98 g/mol, XLogP of 6.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2'R,3R,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate is sourced from PubChem (CID 53236634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).