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

C32H26ClF3N2O5 — CID 67573600

IUPAC(3R,4'S,6'R)-6-chloro-4'-(3,6-difluorocyclohexa-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(F)C=CC2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@@H](c2cc(F)ccc2Oc2ccc(OCCO)cc2)N1
InChIInChI=1S/C32H26ClF3N2O5/c33-17-1-8-24-27(13-17)37-31(41)32(24)25(22-14-18(34)2-9-26(22)36)16-29(40)38-30(32)23-15-19(35)3-10-28(23)43-21-6-4-20(5-7-21)42-12-11-39/h1-10,13-15,22,25-26,30,39H,11-12,16H2,(H,37,41)(H,38,40)/t22?,25-,26?,30+,32-/m0/s1
InChIKeyHFAJWKNJZJEHKZ-ZZBZOHDJSA-N
MW611.02 g/mol
LogP6.09
Rot. Bonds7

About (3R,4'S,6'R)-6-chloro-4'-(3,6-difluorocyclohexa-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'-(3,6-difluorocyclohexa-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 67573600) has the molecular formula C32H26ClF3N2O5 and a molecular weight of 611.02 g/mol. Its IUPAC name is (3R,4'S,6'R)-6-chloro-4'-(3,6-difluorocyclohexa-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'-(3,6-difluorocyclohexa-2,4-dien-1-yl)-6'-[5-fluoro-2-[4-(2-hydroxyethoxy)phenoxy]phenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione
PubChem CID67573600
Molecular FormulaC32H26ClF3N2O5
Molecular Weight611.02 g/mol
Exact Mass610.15
IUPAC Name(3R,4'S,6'R)-6-chloro-4'-(3,6-difluorocyclohexa-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(F)C=CC2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@@H](c2cc(F)ccc2Oc2ccc(OCCO)cc2)N1
InChIInChI=1S/C32H26ClF3N2O5/c33-17-1-8-24-27(13-17)37-31(41)32(24)25(22-14-18(34)2-9-26(22)36)16-29(40)38-30(32)23-15-19(35)3-10-28(23)43-21-6-4-20(5-7-21)42-12-11-39/h1-10,13-15,22,25-26,30,39H,11-12,16H2,(H,37,41)(H,38,40)/t22?,25-,26?,30+,32-/m0/s1
InChIKeyHFAJWKNJZJEHKZ-ZZBZOHDJSA-N
XLogP6.09
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.02
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R,4'S,6'R)-6-chloro-4'-(3,6-difluorocyclohexa-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'-(3,6-difluorocyclohexa-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'-(3,6-difluorocyclohexa-2,4-dien-1-yl)-6'-[5-fluoro-2-[4-(2-hydroxyethoxy)phenoxy]phenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione (CID 67573600) is (3R,4'S,6'R)-6-chloro-4'-(3,6-difluorocyclohexa-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'-(3,6-difluorocyclohexa-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'-(3,6-difluorocyclohexa-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(F)C=CC2F)[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'-(3,6-difluorocyclohexa-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 HFAJWKNJZJEHKZ-ZZBZOHDJSA-N. The full InChI is InChI=1S/C32H26ClF3N2O5/c33-17-1-8-24-27(13-17)37-31(41)32(24)25(22-14-18(34)2-9-26(22)36)16-29(40)38-30(32)23-15-19(35)3-10-28(23)43-21-6-4-20(5-7-21)42-12-11-39/h1-10,13-15,22,25-26,30,39H,11-12,16H2,(H,37,41)(H,38,40)/t22?,25-,26?,30+,32-/m0/s1.
What are the key properties of (3R,4'S,6'R)-6-chloro-4'-(3,6-difluorocyclohexa-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'-(3,6-difluorocyclohexa-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 611.02 g/mol, XLogP of 6.09, 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'-(3,6-difluorocyclohexa-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 67573600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).