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

C30H37Cl2F2N5O3 — CID 25000070

IUPAC(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[2-[4-(hydroxymethyl)piperazin-1-yl]ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
SMILESCC(C)(C)C[C@H]1N[C@@H](C(=O)NCCN2CCN(CO)CC2)[C@H](c2ccc(F)c(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12
InChIInChI=1S/C30H37Cl2F2N5O3/c1-29(2,3)15-24-30(18-13-22(34)20(32)14-23(18)36-28(30)42)25(17-4-5-21(33)19(31)12-17)26(37-24)27(41)35-6-7-38-8-10-39(16-40)11-9-38/h4-5,12-14,24-26,37,40H,6-11,15-16H2,1-3H3,(H,35,41)(H,36,42)/t24-,25+,26-,30+/m1/s1
InChIKeyWZAQZPMGLMNIKN-PYOQLBSMSA-N
MW624.56 g/mol
LogP3.71
Rot. Bonds7

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

(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[2-[4-(hydroxymethyl)piperazin-1-yl]ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 25000070) has the molecular formula C30H37Cl2F2N5O3 and a molecular weight of 624.56 g/mol. Its IUPAC name is (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[2-[4-(hydroxymethyl)piperazin-1-yl]ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

Compound Name(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[2-[4-(hydroxymethyl)piperazin-1-yl]ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
PubChem CID25000070
Molecular FormulaC30H37Cl2F2N5O3
Molecular Weight624.56 g/mol
Exact Mass623.22
IUPAC Name(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[2-[4-(hydroxymethyl)piperazin-1-yl]ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
SMILESCC(C)(C)C[C@H]1N[C@@H](C(=O)NCCN2CCN(CO)CC2)[C@H](c2ccc(F)c(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12
InChIInChI=1S/C30H37Cl2F2N5O3/c1-29(2,3)15-24-30(18-13-22(34)20(32)14-23(18)36-28(30)42)25(17-4-5-21(33)19(31)12-17)26(37-24)27(41)35-6-7-38-8-10-39(16-40)11-9-38/h4-5,12-14,24-26,37,40H,6-11,15-16H2,1-3H3,(H,35,41)(H,36,42)/t24-,25+,26-,30+/m1/s1
InChIKeyWZAQZPMGLMNIKN-PYOQLBSMSA-N
XLogP3.71
TPSA96.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.56
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[2-[4-(hydroxymethyl)piperazin-1-yl]ethyl]-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,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[2-[4-(hydroxymethyl)piperazin-1-yl]ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The IUPAC name of (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[2-[4-(hydroxymethyl)piperazin-1-yl]ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 25000070) is (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[2-[4-(hydroxymethyl)piperazin-1-yl]ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.
What is the SMILES notation for (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[2-[4-(hydroxymethyl)piperazin-1-yl]ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The canonical SMILES for (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[2-[4-(hydroxymethyl)piperazin-1-yl]ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCN2CCN(CO)CC2)[C@H](c2ccc(F)c(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12.
What is the InChIKey of (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[2-[4-(hydroxymethyl)piperazin-1-yl]ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The InChIKey is WZAQZPMGLMNIKN-PYOQLBSMSA-N. The full InChI is InChI=1S/C30H37Cl2F2N5O3/c1-29(2,3)15-24-30(18-13-22(34)20(32)14-23(18)36-28(30)42)25(17-4-5-21(33)19(31)12-17)26(37-24)27(41)35-6-7-38-8-10-39(16-40)11-9-38/h4-5,12-14,24-26,37,40H,6-11,15-16H2,1-3H3,(H,35,41)(H,36,42)/t24-,25+,26-,30+/m1/s1.
What are the key properties of (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[2-[4-(hydroxymethyl)piperazin-1-yl]ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[2-[4-(hydroxymethyl)piperazin-1-yl]ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 624.56 g/mol, XLogP of 3.71, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[2-[4-(hydroxymethyl)piperazin-1-yl]ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 25000070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).