(3R,4'S,6'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-(2,3-difluoro-6-propan-2-yloxyphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione

C27H24Cl2F2N2O3 — CID 67572966

IUPAC(3R,4'S,6'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-(2,3-difluoro-6-propan-2-yloxyphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
SMILESCC(C)Oc1ccc(F)c(F)c1[C@H]1NC(=O)C[C@@H](C2C=CC=C(Cl)C2)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C27H24Cl2F2N2O3/c1-13(2)36-21-9-8-19(30)24(31)23(21)25-27(17-7-6-16(29)11-20(17)32-26(27)35)18(12-22(34)33-25)14-4-3-5-15(28)10-14/h3-9,11,13-14,18,25H,10,12H2,1-2H3,(H,32,35)(H,33,34)/t14?,18-,25+,27-/m0/s1
InChIKeyPZAXZKFXKYFTTE-QMNYLNHMSA-N
MW533.40 g/mol
LogP6.17
Rot. Bonds4

About (3R,4'S,6'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-(2,3-difluoro-6-propan-2-yloxyphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione

(3R,4'S,6'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-(2,3-difluoro-6-propan-2-yloxyphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione (PubChem CID 67572966) has the molecular formula C27H24Cl2F2N2O3 and a molecular weight of 533.40 g/mol. Its IUPAC name is (3R,4'S,6'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-(2,3-difluoro-6-propan-2-yloxyphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione.

Molecular Properties

Compound Name(3R,4'S,6'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-(2,3-difluoro-6-propan-2-yloxyphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
PubChem CID67572966
Molecular FormulaC27H24Cl2F2N2O3
Molecular Weight533.40 g/mol
Exact Mass532.11
IUPAC Name(3R,4'S,6'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-(2,3-difluoro-6-propan-2-yloxyphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
SMILESCC(C)Oc1ccc(F)c(F)c1[C@H]1NC(=O)C[C@@H](C2C=CC=C(Cl)C2)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C27H24Cl2F2N2O3/c1-13(2)36-21-9-8-19(30)24(31)23(21)25-27(17-7-6-16(29)11-20(17)32-26(27)35)18(12-22(34)33-25)14-4-3-5-15(28)10-14/h3-9,11,13-14,18,25H,10,12H2,1-2H3,(H,32,35)(H,33,34)/t14?,18-,25+,27-/m0/s1
InChIKeyPZAXZKFXKYFTTE-QMNYLNHMSA-N
XLogP6.17
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.40
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R,4'S,6'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-(2,3-difluoro-6-propan-2-yloxyphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4'S,6'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-(2,3-difluoro-6-propan-2-yloxyphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
The IUPAC name of (3R,4'S,6'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-(2,3-difluoro-6-propan-2-yloxyphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione (CID 67572966) is (3R,4'S,6'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-(2,3-difluoro-6-propan-2-yloxyphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione.
What is the SMILES notation for (3R,4'S,6'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-(2,3-difluoro-6-propan-2-yloxyphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
The canonical SMILES for (3R,4'S,6'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-(2,3-difluoro-6-propan-2-yloxyphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione is CC(C)Oc1ccc(F)c(F)c1[C@H]1NC(=O)C[C@@H](C2C=CC=C(Cl)C2)[C@]12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of (3R,4'S,6'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-(2,3-difluoro-6-propan-2-yloxyphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
The InChIKey is PZAXZKFXKYFTTE-QMNYLNHMSA-N. The full InChI is InChI=1S/C27H24Cl2F2N2O3/c1-13(2)36-21-9-8-19(30)24(31)23(21)25-27(17-7-6-16(29)11-20(17)32-26(27)35)18(12-22(34)33-25)14-4-3-5-15(28)10-14/h3-9,11,13-14,18,25H,10,12H2,1-2H3,(H,32,35)(H,33,34)/t14?,18-,25+,27-/m0/s1.
What are the key properties of (3R,4'S,6'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-(2,3-difluoro-6-propan-2-yloxyphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
(3R,4'S,6'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-(2,3-difluoro-6-propan-2-yloxyphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione has a molecular weight of 533.40 g/mol, XLogP of 6.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4'S,6'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-(2,3-difluoro-6-propan-2-yloxyphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione is sourced from PubChem (CID 67572966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).