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

C27H26Cl2FN3O — CID 151454420

IUPAC2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]ethanamine
SMILESCc1ccc(F)cc1[C@@H]1NCC[C@@H](c2cc(Cl)ccc2OCCN)[C@@]12C=Nc1cc(Cl)ccc12
InChIInChI=1S/C27H26Cl2FN3O/c1-16-2-5-19(30)14-20(16)26-27(15-33-24-13-18(29)3-6-23(24)27)22(8-10-32-26)21-12-17(28)4-7-25(21)34-11-9-31/h2-7,12-15,22,26,32H,8-11,31H2,1H3/t22-,26-,27+/m0/s1
InChIKeyPHDLTCMRCCPIMG-WDDWZANVSA-N
MW498.43 g/mol
LogP6.25
Rot. Bonds5

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

2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]ethanamine (PubChem CID 151454420) has the molecular formula C27H26Cl2FN3O and a molecular weight of 498.43 g/mol. Its IUPAC name is 2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]ethanamine.

Molecular Properties

Compound Name2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]ethanamine
PubChem CID151454420
Molecular FormulaC27H26Cl2FN3O
Molecular Weight498.43 g/mol
Exact Mass497.14
IUPAC Name2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]ethanamine
SMILESCc1ccc(F)cc1[C@@H]1NCC[C@@H](c2cc(Cl)ccc2OCCN)[C@@]12C=Nc1cc(Cl)ccc12
InChIInChI=1S/C27H26Cl2FN3O/c1-16-2-5-19(30)14-20(16)26-27(15-33-24-13-18(29)3-6-23(24)27)22(8-10-32-26)21-12-17(28)4-7-25(21)34-11-9-31/h2-7,12-15,22,26,32H,8-11,31H2,1H3/t22-,26-,27+/m0/s1
InChIKeyPHDLTCMRCCPIMG-WDDWZANVSA-N
XLogP6.25
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.43
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]ethanamine?
The IUPAC name of 2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]ethanamine (CID 151454420) is 2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]ethanamine.
What is the SMILES notation for 2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]ethanamine?
The canonical SMILES for 2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]ethanamine is Cc1ccc(F)cc1[C@@H]1NCC[C@@H](c2cc(Cl)ccc2OCCN)[C@@]12C=Nc1cc(Cl)ccc12.
What is the InChIKey of 2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]ethanamine?
The InChIKey is PHDLTCMRCCPIMG-WDDWZANVSA-N. The full InChI is InChI=1S/C27H26Cl2FN3O/c1-16-2-5-19(30)14-20(16)26-27(15-33-24-13-18(29)3-6-23(24)27)22(8-10-32-26)21-12-17(28)4-7-25(21)34-11-9-31/h2-7,12-15,22,26,32H,8-11,31H2,1H3/t22-,26-,27+/m0/s1.
What are the key properties of 2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]ethanamine?
2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]ethanamine has a molecular weight of 498.43 g/mol, XLogP of 6.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]ethanamine is sourced from PubChem (CID 151454420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).