(3R,4'S,6'R)-6-chloro-4'-(3-chlorocyclohexa-2,4-dien-1-yl)-6'-[5-fluoro-2-[4-(2-hydroxyethoxy)phenoxy]phenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione

C32H27Cl2FN2O5 — CID 66656587

IUPAC(3R,4'S,6'R)-6-chloro-4'-(3-chlorocyclohexa-2,4-dien-1-yl)-6'-[5-fluoro-2-[4-(2-hydroxyethoxy)phenoxy]phenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione
SMILESO=C1C[C@@H](C2C=C(Cl)C=CC2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@@H](c2cc(F)ccc2Oc2ccc(OCCO)cc2)N1
InChIInChI=1S/C32H27Cl2FN2O5/c33-19-3-1-2-18(14-19)26-17-29(39)37-30(32(26)25-10-4-20(34)15-27(25)36-31(32)40)24-16-21(35)5-11-28(24)42-23-8-6-22(7-9-23)41-13-12-38/h1,3-11,14-16,18,26,30,38H,2,12-13,17H2,(H,36,40)(H,37,39)/t18?,26-,30+,32-/m0/s1
InChIKeyYQFDPLYPZOYZRQ-DKPPTGFLSA-N
MW609.48 g/mol
LogP6.41
Rot. Bonds7

About (3R,4'S,6'R)-6-chloro-4'-(3-chlorocyclohexa-2,4-dien-1-yl)-6'-[5-fluoro-2-[4-(2-hydroxyethoxy)phenoxy]phenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione

(3R,4'S,6'R)-6-chloro-4'-(3-chlorocyclohexa-2,4-dien-1-yl)-6'-[5-fluoro-2-[4-(2-hydroxyethoxy)phenoxy]phenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione (PubChem CID 66656587) has the molecular formula C32H27Cl2FN2O5 and a molecular weight of 609.48 g/mol. Its IUPAC name is (3R,4'S,6'R)-6-chloro-4'-(3-chlorocyclohexa-2,4-dien-1-yl)-6'-[5-fluoro-2-[4-(2-hydroxyethoxy)phenoxy]phenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione.

Molecular Properties

Compound Name(3R,4'S,6'R)-6-chloro-4'-(3-chlorocyclohexa-2,4-dien-1-yl)-6'-[5-fluoro-2-[4-(2-hydroxyethoxy)phenoxy]phenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione
PubChem CID66656587
Molecular FormulaC32H27Cl2FN2O5
Molecular Weight609.48 g/mol
Exact Mass608.13
IUPAC Name(3R,4'S,6'R)-6-chloro-4'-(3-chlorocyclohexa-2,4-dien-1-yl)-6'-[5-fluoro-2-[4-(2-hydroxyethoxy)phenoxy]phenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione
SMILESO=C1C[C@@H](C2C=C(Cl)C=CC2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@@H](c2cc(F)ccc2Oc2ccc(OCCO)cc2)N1
InChIInChI=1S/C32H27Cl2FN2O5/c33-19-3-1-2-18(14-19)26-17-29(39)37-30(32(26)25-10-4-20(34)15-27(25)36-31(32)40)24-16-21(35)5-11-28(24)42-23-8-6-22(7-9-23)41-13-12-38/h1,3-11,14-16,18,26,30,38H,2,12-13,17H2,(H,36,40)(H,37,39)/t18?,26-,30+,32-/m0/s1
InChIKeyYQFDPLYPZOYZRQ-DKPPTGFLSA-N
XLogP6.41
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.48
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R,4'S,6'R)-6-chloro-4'-(3-chlorocyclohexa-2,4-dien-1-yl)-6'-[5-fluoro-2-[4-(2-hydroxyethoxy)phenoxy]phenyl]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'R)-6-chloro-4'-(3-chlorocyclohexa-2,4-dien-1-yl)-6'-[5-fluoro-2-[4-(2-hydroxyethoxy)phenoxy]phenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
The IUPAC name of (3R,4'S,6'R)-6-chloro-4'-(3-chlorocyclohexa-2,4-dien-1-yl)-6'-[5-fluoro-2-[4-(2-hydroxyethoxy)phenoxy]phenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione (CID 66656587) is (3R,4'S,6'R)-6-chloro-4'-(3-chlorocyclohexa-2,4-dien-1-yl)-6'-[5-fluoro-2-[4-(2-hydroxyethoxy)phenoxy]phenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione.
What is the SMILES notation for (3R,4'S,6'R)-6-chloro-4'-(3-chlorocyclohexa-2,4-dien-1-yl)-6'-[5-fluoro-2-[4-(2-hydroxyethoxy)phenoxy]phenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
The canonical SMILES for (3R,4'S,6'R)-6-chloro-4'-(3-chlorocyclohexa-2,4-dien-1-yl)-6'-[5-fluoro-2-[4-(2-hydroxyethoxy)phenoxy]phenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione is O=C1C[C@@H](C2C=C(Cl)C=CC2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@@H](c2cc(F)ccc2Oc2ccc(OCCO)cc2)N1.
What is the InChIKey of (3R,4'S,6'R)-6-chloro-4'-(3-chlorocyclohexa-2,4-dien-1-yl)-6'-[5-fluoro-2-[4-(2-hydroxyethoxy)phenoxy]phenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
The InChIKey is YQFDPLYPZOYZRQ-DKPPTGFLSA-N. The full InChI is InChI=1S/C32H27Cl2FN2O5/c33-19-3-1-2-18(14-19)26-17-29(39)37-30(32(26)25-10-4-20(34)15-27(25)36-31(32)40)24-16-21(35)5-11-28(24)42-23-8-6-22(7-9-23)41-13-12-38/h1,3-11,14-16,18,26,30,38H,2,12-13,17H2,(H,36,40)(H,37,39)/t18?,26-,30+,32-/m0/s1.
What are the key properties of (3R,4'S,6'R)-6-chloro-4'-(3-chlorocyclohexa-2,4-dien-1-yl)-6'-[5-fluoro-2-[4-(2-hydroxyethoxy)phenoxy]phenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
(3R,4'S,6'R)-6-chloro-4'-(3-chlorocyclohexa-2,4-dien-1-yl)-6'-[5-fluoro-2-[4-(2-hydroxyethoxy)phenoxy]phenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione has a molecular weight of 609.48 g/mol, XLogP of 6.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4'S,6'R)-6-chloro-4'-(3-chlorocyclohexa-2,4-dien-1-yl)-6'-[5-fluoro-2-[4-(2-hydroxyethoxy)phenoxy]phenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione is sourced from PubChem (CID 66656587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).