(2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-4-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

C31H30Cl2F2N4O4 — CID 53238672

IUPAC(2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-4-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
SMILESCOc1cc(C(N)=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3cc(Cl)cc(F)c32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C31H30Cl2F2N4O4/c1-30(2,3)13-22-31(24-18(34)11-15(32)12-20(24)38-29(31)42)23(16-6-5-7-17(33)25(16)35)26(39-22)28(41)37-19-9-8-14(27(36)40)10-21(19)43-4/h5-12,22-23,26,39H,13H2,1-4H3,(H2,36,40)(H,37,41)(H,38,42)/t22-,23-,26+,31+/m0/s1
InChIKeyDJIREPOVQVUVTA-DOHPXTJBSA-N
MW631.51 g/mol
LogP5.77
Rot. Bonds6

About (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-4-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

(2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-4-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 53238672) has the molecular formula C31H30Cl2F2N4O4 and a molecular weight of 631.51 g/mol. Its IUPAC name is (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-4-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

Compound Name(2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-4-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
PubChem CID53238672
Molecular FormulaC31H30Cl2F2N4O4
Molecular Weight631.51 g/mol
Exact Mass630.16
IUPAC Name(2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-4-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
SMILESCOc1cc(C(N)=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3cc(Cl)cc(F)c32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C31H30Cl2F2N4O4/c1-30(2,3)13-22-31(24-18(34)11-15(32)12-20(24)38-29(31)42)23(16-6-5-7-17(33)25(16)35)26(39-22)28(41)37-19-9-8-14(27(36)40)10-21(19)43-4/h5-12,22-23,26,39H,13H2,1-4H3,(H2,36,40)(H,37,41)(H,38,42)/t22-,23-,26+,31+/m0/s1
InChIKeyDJIREPOVQVUVTA-DOHPXTJBSA-N
XLogP5.77
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.51
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-4-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-4-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The IUPAC name of (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-4-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 53238672) is (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-4-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.
What is the SMILES notation for (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-4-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The canonical SMILES for (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-4-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3cc(Cl)cc(F)c32)[C@H]1c1cccc(Cl)c1F.
What is the InChIKey of (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-4-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The InChIKey is DJIREPOVQVUVTA-DOHPXTJBSA-N. The full InChI is InChI=1S/C31H30Cl2F2N4O4/c1-30(2,3)13-22-31(24-18(34)11-15(32)12-20(24)38-29(31)42)23(16-6-5-7-17(33)25(16)35)26(39-22)28(41)37-19-9-8-14(27(36)40)10-21(19)43-4/h5-12,22-23,26,39H,13H2,1-4H3,(H2,36,40)(H,37,41)(H,38,42)/t22-,23-,26+,31+/m0/s1.
What are the key properties of (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-4-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
(2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-4-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 631.51 g/mol, XLogP of 5.77, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-4-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 53238672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).