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

C32H29Cl2F2N3O5 — CID 118505340

IUPACmethyl 4-[[(2'R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[[1-(fluoromethyl)cyclopropyl]methyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC3(CF)CC3)C3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)c(OC)c1
InChIInChI=1S/C32H29Cl2F2N3O5/c1-43-23-12-16(29(41)44-2)6-9-21(23)37-28(40)27-25(18-4-3-5-20(34)26(18)36)32(24(39-27)14-31(15-35)10-11-31)19-8-7-17(33)13-22(19)38-30(32)42/h3-9,12-13,24-25,27,39H,10-11,14-15H2,1-2H3,(H,37,40)(H,38,42)/t24-,25-,27+,32?/m0/s1
InChIKeyIOAIQZCOATXIRX-BUVORYGASA-N
MW644.50 g/mol
LogP6.02
Rot. Bonds8

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

methyl 4-[[(2'R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[[1-(fluoromethyl)cyclopropyl]methyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate (PubChem CID 118505340) has the molecular formula C32H29Cl2F2N3O5 and a molecular weight of 644.50 g/mol. Its IUPAC name is methyl 4-[[(2'R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[[1-(fluoromethyl)cyclopropyl]methyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[(2'R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[[1-(fluoromethyl)cyclopropyl]methyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate
PubChem CID118505340
Molecular FormulaC32H29Cl2F2N3O5
Molecular Weight644.50 g/mol
Exact Mass643.15
IUPAC Namemethyl 4-[[(2'R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[[1-(fluoromethyl)cyclopropyl]methyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC3(CF)CC3)C3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)c(OC)c1
InChIInChI=1S/C32H29Cl2F2N3O5/c1-43-23-12-16(29(41)44-2)6-9-21(23)37-28(40)27-25(18-4-3-5-20(34)26(18)36)32(24(39-27)14-31(15-35)10-11-31)19-8-7-17(33)13-22(19)38-30(32)42/h3-9,12-13,24-25,27,39H,10-11,14-15H2,1-2H3,(H,37,40)(H,38,42)/t24-,25-,27+,32?/m0/s1
InChIKeyIOAIQZCOATXIRX-BUVORYGASA-N
XLogP6.02
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.50
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2'R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[[1-(fluoromethyl)cyclopropyl]methyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate?
The IUPAC name of methyl 4-[[(2'R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[[1-(fluoromethyl)cyclopropyl]methyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate (CID 118505340) is methyl 4-[[(2'R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[[1-(fluoromethyl)cyclopropyl]methyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[[(2'R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[[1-(fluoromethyl)cyclopropyl]methyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[[(2'R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[[1-(fluoromethyl)cyclopropyl]methyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate is COC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC3(CF)CC3)C3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)c(OC)c1.
What is the InChIKey of methyl 4-[[(2'R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[[1-(fluoromethyl)cyclopropyl]methyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate?
The InChIKey is IOAIQZCOATXIRX-BUVORYGASA-N. The full InChI is InChI=1S/C32H29Cl2F2N3O5/c1-43-23-12-16(29(41)44-2)6-9-21(23)37-28(40)27-25(18-4-3-5-20(34)26(18)36)32(24(39-27)14-31(15-35)10-11-31)19-8-7-17(33)13-22(19)38-30(32)42/h3-9,12-13,24-25,27,39H,10-11,14-15H2,1-2H3,(H,37,40)(H,38,42)/t24-,25-,27+,32?/m0/s1.
What are the key properties of methyl 4-[[(2'R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[[1-(fluoromethyl)cyclopropyl]methyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate?
methyl 4-[[(2'R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[[1-(fluoromethyl)cyclopropyl]methyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate has a molecular weight of 644.50 g/mol, XLogP of 6.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2'R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[[1-(fluoromethyl)cyclopropyl]methyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate is sourced from PubChem (CID 118505340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).