methyl 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]phenoxy]-3-chlorobenzoate

C32H24BrCl3N2O5 — CID 66656473

IUPACmethyl 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]phenoxy]-3-chlorobenzoate
SMILESCOC(=O)c1ccc(Oc2ccc(Br)cc2[C@H]2NC(=O)C[C@@H](C3C=CC=C(Cl)C3)[C@]23C(=O)Nc2cc(Cl)ccc23)c(Cl)c1
InChIInChI=1S/C32H24BrCl3N2O5/c1-42-30(40)17-5-9-27(24(36)12-17)43-26-10-6-18(33)13-21(26)29-32(22-8-7-20(35)14-25(22)37-31(32)41)23(15-28(39)38-29)16-3-2-4-19(34)11-16/h2-10,12-14,16,23,29H,11,15H2,1H3,(H,37,41)(H,38,39)/t16?,23-,29+,32-/m0/s1
InChIKeyBGFMBINGKLMALY-XIMIUTJTSA-N
MW702.82 g/mol
LogP8.10
Rot. Bonds5

About methyl 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]phenoxy]-3-chlorobenzoate

methyl 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]phenoxy]-3-chlorobenzoate (PubChem CID 66656473) has the molecular formula C32H24BrCl3N2O5 and a molecular weight of 702.82 g/mol. Its IUPAC name is methyl 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]phenoxy]-3-chlorobenzoate.

Molecular Properties

Compound Namemethyl 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]phenoxy]-3-chlorobenzoate
PubChem CID66656473
Molecular FormulaC32H24BrCl3N2O5
Molecular Weight702.82 g/mol
Exact Mass699.99
IUPAC Namemethyl 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]phenoxy]-3-chlorobenzoate
SMILESCOC(=O)c1ccc(Oc2ccc(Br)cc2[C@H]2NC(=O)C[C@@H](C3C=CC=C(Cl)C3)[C@]23C(=O)Nc2cc(Cl)ccc23)c(Cl)c1
InChIInChI=1S/C32H24BrCl3N2O5/c1-42-30(40)17-5-9-27(24(36)12-17)43-26-10-6-18(33)13-21(26)29-32(22-8-7-20(35)14-25(22)37-31(32)41)23(15-28(39)38-29)16-3-2-4-19(34)11-16/h2-10,12-14,16,23,29H,11,15H2,1H3,(H,37,41)(H,38,39)/t16?,23-,29+,32-/m0/s1
InChIKeyBGFMBINGKLMALY-XIMIUTJTSA-N
XLogP8.10
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.82
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]phenoxy]-3-chlorobenzoate with MolForge

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Related Compounds

(3R,6'S)-6'-[5-bromo-2-(4-methoxyphenoxy)phenyl]-6-chloro-4'-[(1S)-5-chlorocyclohexa-2,4-dien-1-yl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 173486976
(3R,4'S,6'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-(2,3-difluoro-6-propan-2-yloxyphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 67572966
(3R,6'R)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-[2-(trifluoromethyl)phenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 70311908
tert-butyl 4-[[2-[(2'S,3R,4'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]-4-iodophenoxy]methyl]piperidine-1-carboxylate
CID 173005087
(3R,4'S,6'R)-6'-[2-[(1-acetylpiperidin-4-yl)amino]-5-ethynylphenyl]-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 87092037
(3R,6'R)-6'-[5-bromo-2-[4-(trifluoromethyl)phenoxy]phenyl]-6-chlorospiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 143820044
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
3-[4-bromo-2-[6-chloro-4'-(5-chloro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]phenoxy]-2,2-dimethylpropanoic acid
CID 76567999
4'-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]-6-chloro-6'-(2,5-dichlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 76568133
(3R,4'S,6'S)-6'-(5-bromo-2-iodophenyl)-6-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 70999482
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
(3R,6'R)-6'-[5-bromo-2-[4-(trifluoromethyl)phenoxy]phenyl]-6-chlorospiro[1H-indole-3,5'-piperidine]-2,2'-dione;chlorobenzene
CID 143820043

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]phenoxy]-3-chlorobenzoate?
The IUPAC name of methyl 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]phenoxy]-3-chlorobenzoate (CID 66656473) is methyl 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]phenoxy]-3-chlorobenzoate.
What is the SMILES notation for methyl 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]phenoxy]-3-chlorobenzoate?
The canonical SMILES for methyl 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]phenoxy]-3-chlorobenzoate is COC(=O)c1ccc(Oc2ccc(Br)cc2[C@H]2NC(=O)C[C@@H](C3C=CC=C(Cl)C3)[C@]23C(=O)Nc2cc(Cl)ccc23)c(Cl)c1.
What is the InChIKey of methyl 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]phenoxy]-3-chlorobenzoate?
The InChIKey is BGFMBINGKLMALY-XIMIUTJTSA-N. The full InChI is InChI=1S/C32H24BrCl3N2O5/c1-42-30(40)17-5-9-27(24(36)12-17)43-26-10-6-18(33)13-21(26)29-32(22-8-7-20(35)14-25(22)37-31(32)41)23(15-28(39)38-29)16-3-2-4-19(34)11-16/h2-10,12-14,16,23,29H,11,15H2,1H3,(H,37,41)(H,38,39)/t16?,23-,29+,32-/m0/s1.
What are the key properties of methyl 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]phenoxy]-3-chlorobenzoate?
methyl 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]phenoxy]-3-chlorobenzoate has a molecular weight of 702.82 g/mol, XLogP of 8.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]phenoxy]-3-chlorobenzoate is sourced from PubChem (CID 66656473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).