4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]phenoxy]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide

C35H32BrCl2N3O3 — CID 150134497

IUPAC4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]phenoxy]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
SMILESCC(C)(CO)NC(=O)c1ccc(Oc2ccc(Br)cc2[C@@H]2NCC[C@@H](c3cccc(Cl)c3)[C@]23C=Nc2cc(Cl)ccc23)cc1
InChIInChI=1S/C35H32BrCl2N3O3/c1-34(2,20-42)41-33(43)21-6-10-26(11-7-21)44-31-13-8-23(36)17-27(31)32-35(19-40-30-18-25(38)9-12-29(30)35)28(14-15-39-32)22-4-3-5-24(37)16-22/h3-13,16-19,28,32,39,42H,14-15,20H2,1-2H3,(H,41,43)/t28-,32-,35-/m0/s1
InChIKeyFBYJTJSGUXPBPL-STCQLREZSA-N
MW693.47 g/mol
LogP8.52
Rot. Bonds7

About 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]phenoxy]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide

4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]phenoxy]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide (PubChem CID 150134497) has the molecular formula C35H32BrCl2N3O3 and a molecular weight of 693.47 g/mol. Its IUPAC name is 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]phenoxy]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide.

Molecular Properties

Compound Name4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]phenoxy]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
PubChem CID150134497
Molecular FormulaC35H32BrCl2N3O3
Molecular Weight693.47 g/mol
Exact Mass691.10
IUPAC Name4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]phenoxy]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
SMILESCC(C)(CO)NC(=O)c1ccc(Oc2ccc(Br)cc2[C@@H]2NCC[C@@H](c3cccc(Cl)c3)[C@]23C=Nc2cc(Cl)ccc23)cc1
InChIInChI=1S/C35H32BrCl2N3O3/c1-34(2,20-42)41-33(43)21-6-10-26(11-7-21)44-31-13-8-23(36)17-27(31)32-35(19-40-30-18-25(38)9-12-29(30)35)28(14-15-39-32)22-4-3-5-24(37)16-22/h3-13,16-19,28,32,39,42H,14-15,20H2,1-2H3,(H,41,43)/t28-,32-,35-/m0/s1
InChIKeyFBYJTJSGUXPBPL-STCQLREZSA-N
XLogP8.52
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.47
LogP ≤ 58.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]phenoxy]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide with MolForge

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Related Compounds

(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-[5-chloro-2-(2,2,6,6-tetramethyloxan-4-yl)oxyphenyl]spiro[indole-3,3'-piperidine]
CID 151220358
(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-propan-2-ylspiro[indole-3,3'-piperidine]
CID 154380480
1-[4-[2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-4-ethynylphenoxy]piperidine-1-carbonyl]imidazolidin-2-one
CID 90897641
6'-[5-bromo-2-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-6-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 76568180
N-[2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropyl]methanesulfonamide
CID 91248037
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
6'-chloro-2-(3-chlorophenyl)-6-methoxyspiro[cyclohexane-1,3'-indole]
CID 154297800
(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
2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2'-(5-fluoro-2-methylphenyl)spiro[indole-3,3'-piperidine]-1'-yl]acetyl fluoride
CID 150261729
(3R,6'R)-6'-[5-bromo-2-[4-(trifluoromethyl)phenoxy]phenyl]-6-chlorospiro[1H-indole-3,5'-piperidine]-2,2'-dione;chlorobenzene
CID 143820043
(3R,6'R)-6'-[5-bromo-2-[4-(trifluoromethyl)phenoxy]phenyl]-6-chlorospiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 143820044
4'-[2-(1-acetylpiperidin-4-yl)oxy-5-bromophenyl]-6-chloro-6'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 77285149

Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]phenoxy]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide?
The IUPAC name of 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]phenoxy]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide (CID 150134497) is 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]phenoxy]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide.
What is the SMILES notation for 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]phenoxy]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide?
The canonical SMILES for 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]phenoxy]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide is CC(C)(CO)NC(=O)c1ccc(Oc2ccc(Br)cc2[C@@H]2NCC[C@@H](c3cccc(Cl)c3)[C@]23C=Nc2cc(Cl)ccc23)cc1.
What is the InChIKey of 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]phenoxy]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide?
The InChIKey is FBYJTJSGUXPBPL-STCQLREZSA-N. The full InChI is InChI=1S/C35H32BrCl2N3O3/c1-34(2,20-42)41-33(43)21-6-10-26(11-7-21)44-31-13-8-23(36)17-27(31)32-35(19-40-30-18-25(38)9-12-29(30)35)28(14-15-39-32)22-4-3-5-24(37)16-22/h3-13,16-19,28,32,39,42H,14-15,20H2,1-2H3,(H,41,43)/t28-,32-,35-/m0/s1.
What are the key properties of 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]phenoxy]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide?
4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]phenoxy]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide has a molecular weight of 693.47 g/mol, XLogP of 8.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]phenoxy]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide is sourced from PubChem (CID 150134497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).