(2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-[(3-methyloxetan-3-yl)methoxy]phenyl]-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]

C30H29Cl2FN2O2 — CID 91319192

IUPAC(2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-[(3-methyloxetan-3-yl)methoxy]phenyl]-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]
SMILESCc1ccc(F)cc1[C@@H]1NCC[C@@H](c2cc(Cl)ccc2OCC2(C)COC2)[C@@]12C=Nc1cc(Cl)ccc12
InChIInChI=1S/C30H29Cl2FN2O2/c1-18-3-6-21(33)13-22(18)28-30(14-35-26-12-20(32)4-7-25(26)30)24(9-10-34-28)23-11-19(31)5-8-27(23)37-17-29(2)15-36-16-29/h3-8,11-14,24,28,34H,9-10,15-17H2,1-2H3/t24-,28-,30+/m0/s1
InChIKeyKEYUKOVTIIXNSB-QGUTYXHZSA-N
MW539.48 g/mol
LogP7.33
Rot. Bonds5

About (2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-[(3-methyloxetan-3-yl)methoxy]phenyl]-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]

(2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-[(3-methyloxetan-3-yl)methoxy]phenyl]-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine] (PubChem CID 91319192) has the molecular formula C30H29Cl2FN2O2 and a molecular weight of 539.48 g/mol. Its IUPAC name is (2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-[(3-methyloxetan-3-yl)methoxy]phenyl]-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine].

Molecular Properties

Compound Name(2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-[(3-methyloxetan-3-yl)methoxy]phenyl]-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]
PubChem CID91319192
Molecular FormulaC30H29Cl2FN2O2
Molecular Weight539.48 g/mol
Exact Mass538.16
IUPAC Name(2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-[(3-methyloxetan-3-yl)methoxy]phenyl]-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]
SMILESCc1ccc(F)cc1[C@@H]1NCC[C@@H](c2cc(Cl)ccc2OCC2(C)COC2)[C@@]12C=Nc1cc(Cl)ccc12
InChIInChI=1S/C30H29Cl2FN2O2/c1-18-3-6-21(33)13-22(18)28-30(14-35-26-12-20(32)4-7-25(26)30)24(9-10-34-28)23-11-19(31)5-8-27(23)37-17-29(2)15-36-16-29/h3-8,11-14,24,28,34H,9-10,15-17H2,1-2H3/t24-,28-,30+/m0/s1
InChIKeyKEYUKOVTIIXNSB-QGUTYXHZSA-N
XLogP7.33
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.48
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-[(3-methyloxetan-3-yl)methoxy]phenyl]-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-[(3-methyloxetan-3-yl)methoxy]phenyl]-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]?
The IUPAC name of (2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-[(3-methyloxetan-3-yl)methoxy]phenyl]-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine] (CID 91319192) is (2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-[(3-methyloxetan-3-yl)methoxy]phenyl]-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine].
What is the SMILES notation for (2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-[(3-methyloxetan-3-yl)methoxy]phenyl]-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]?
The canonical SMILES for (2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-[(3-methyloxetan-3-yl)methoxy]phenyl]-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine] is Cc1ccc(F)cc1[C@@H]1NCC[C@@H](c2cc(Cl)ccc2OCC2(C)COC2)[C@@]12C=Nc1cc(Cl)ccc12.
What is the InChIKey of (2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-[(3-methyloxetan-3-yl)methoxy]phenyl]-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]?
The InChIKey is KEYUKOVTIIXNSB-QGUTYXHZSA-N. The full InChI is InChI=1S/C30H29Cl2FN2O2/c1-18-3-6-21(33)13-22(18)28-30(14-35-26-12-20(32)4-7-25(26)30)24(9-10-34-28)23-11-19(31)5-8-27(23)37-17-29(2)15-36-16-29/h3-8,11-14,24,28,34H,9-10,15-17H2,1-2H3/t24-,28-,30+/m0/s1.
What are the key properties of (2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-[(3-methyloxetan-3-yl)methoxy]phenyl]-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]?
(2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-[(3-methyloxetan-3-yl)methoxy]phenyl]-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine] has a molecular weight of 539.48 g/mol, XLogP of 7.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-[(3-methyloxetan-3-yl)methoxy]phenyl]-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine] is sourced from PubChem (CID 91319192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).