(2'R,3R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-N-[4-(propan-2-ylcarbamoyl)phenyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

C28H25Cl2FN4O3 — CID 176788311

IUPAC(2'R,3R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-N-[4-(propan-2-ylcarbamoyl)phenyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
SMILESCC(C)NC(=O)c1ccc(NC(=O)[C@@H]2NC[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1
InChIInChI=1S/C28H25Cl2FN4O3/c1-14(2)33-25(36)15-6-9-17(10-7-15)34-26(37)24-22(18-4-3-5-20(30)23(18)31)28(13-32-24)19-11-8-16(29)12-21(19)35-27(28)38/h3-12,14,22,24,32H,13H2,1-2H3,(H,33,36)(H,34,37)(H,35,38)/t22-,24+,28-/m0/s1
InChIKeyXMMTYWLOXKMMJI-SAYMBASOSA-N
MW555.44 g/mol
LogP4.85
Rot. Bonds5

About (2'R,3R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-N-[4-(propan-2-ylcarbamoyl)phenyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

(2'R,3R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-N-[4-(propan-2-ylcarbamoyl)phenyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 176788311) has the molecular formula C28H25Cl2FN4O3 and a molecular weight of 555.44 g/mol. Its IUPAC name is (2'R,3R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-N-[4-(propan-2-ylcarbamoyl)phenyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

Compound Name(2'R,3R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-N-[4-(propan-2-ylcarbamoyl)phenyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
PubChem CID176788311
Molecular FormulaC28H25Cl2FN4O3
Molecular Weight555.44 g/mol
Exact Mass554.13
IUPAC Name(2'R,3R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-N-[4-(propan-2-ylcarbamoyl)phenyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
SMILESCC(C)NC(=O)c1ccc(NC(=O)[C@@H]2NC[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1
InChIInChI=1S/C28H25Cl2FN4O3/c1-14(2)33-25(36)15-6-9-17(10-7-15)34-26(37)24-22(18-4-3-5-20(30)23(18)31)28(13-32-24)19-11-8-16(29)12-21(19)35-27(28)38/h3-12,14,22,24,32H,13H2,1-2H3,(H,33,36)(H,34,37)(H,35,38)/t22-,24+,28-/m0/s1
InChIKeyXMMTYWLOXKMMJI-SAYMBASOSA-N
XLogP4.85
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.44
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2'R,3R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-N-[4-(propan-2-ylcarbamoyl)phenyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide with MolForge

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Related Compounds

(S,R,S)-MI-1061
CID 71020672
CID 71465717
CID 71465717
(2'R,3S,3'S)-3'-(3-chloro-2-fluorophenyl)-N-cyclohexyl-6-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 118680370
CID 71020646
CID 71020646
(2'R,3S,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5-fluoro-2-oxo-N-(4-pyrrolidin-1-ylbutyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 118680387
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]benzoate
CID 118496674
2-[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]phenyl]acetic acid
CID 66625294
(2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-(2-hydroxyethoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 67227801
CID 176612343
CID 176612343
CID 174086964
CID 174086964
(2'R,3'R,5'S)-N-(3-carbamoylphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 67227479
N-(4-carbamoyl-3-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 75985809

Frequently Asked Questions

What is the IUPAC name of (2'R,3R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-N-[4-(propan-2-ylcarbamoyl)phenyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The IUPAC name of (2'R,3R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-N-[4-(propan-2-ylcarbamoyl)phenyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 176788311) is (2'R,3R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-N-[4-(propan-2-ylcarbamoyl)phenyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.
What is the SMILES notation for (2'R,3R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-N-[4-(propan-2-ylcarbamoyl)phenyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The canonical SMILES for (2'R,3R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-N-[4-(propan-2-ylcarbamoyl)phenyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is CC(C)NC(=O)c1ccc(NC(=O)[C@@H]2NC[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1.
What is the InChIKey of (2'R,3R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-N-[4-(propan-2-ylcarbamoyl)phenyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The InChIKey is XMMTYWLOXKMMJI-SAYMBASOSA-N. The full InChI is InChI=1S/C28H25Cl2FN4O3/c1-14(2)33-25(36)15-6-9-17(10-7-15)34-26(37)24-22(18-4-3-5-20(30)23(18)31)28(13-32-24)19-11-8-16(29)12-21(19)35-27(28)38/h3-12,14,22,24,32H,13H2,1-2H3,(H,33,36)(H,34,37)(H,35,38)/t22-,24+,28-/m0/s1.
What are the key properties of (2'R,3R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-N-[4-(propan-2-ylcarbamoyl)phenyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
(2'R,3R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-N-[4-(propan-2-ylcarbamoyl)phenyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 555.44 g/mol, XLogP of 4.85, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-N-[4-(propan-2-ylcarbamoyl)phenyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 176788311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).