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

C35H38Cl2IN3O5 — CID 173005087

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccc(I)cc2[C@@H]2NC(=O)C[C@@H](C3C=CC=C(Cl)C3)[C@]23C(=O)Nc2cc(Cl)ccc23)CC1
InChIInChI=1S/C35H38Cl2IN3O5/c1-34(2,3)46-33(44)41-13-11-20(12-14-41)19-45-29-10-8-24(38)17-25(29)31-35(26-9-7-23(37)16-28(26)39-32(35)43)27(18-30(42)40-31)21-5-4-6-22(36)15-21/h4-10,16-17,20-21,27,31H,11-15,18-19H2,1-3H3,(H,39,43)(H,40,42)/t21?,27-,31-,35-/m0/s1
InChIKeyMVWAJTGBJCTNMW-SGZHSNBPSA-N
MW778.51 g/mol
LogP7.74
Rot. Bonds5

About 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

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 (PubChem CID 173005087) has the molecular formula C35H38Cl2IN3O5 and a molecular weight of 778.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID173005087
Molecular FormulaC35H38Cl2IN3O5
Molecular Weight778.51 g/mol
Exact Mass777.12
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccc(I)cc2[C@@H]2NC(=O)C[C@@H](C3C=CC=C(Cl)C3)[C@]23C(=O)Nc2cc(Cl)ccc23)CC1
InChIInChI=1S/C35H38Cl2IN3O5/c1-34(2,3)46-33(44)41-13-11-20(12-14-41)19-45-29-10-8-24(38)17-25(29)31-35(26-9-7-23(37)16-28(26)39-32(35)43)27(18-30(42)40-31)21-5-4-6-22(36)15-21/h4-10,16-17,20-21,27,31H,11-15,18-19H2,1-3H3,(H,39,43)(H,40,42)/t21?,27-,31-,35-/m0/s1
InChIKeyMVWAJTGBJCTNMW-SGZHSNBPSA-N
XLogP7.74
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.51
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(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
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
(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'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
tert-butyl 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]piperidine-1-carboxylate
CID 66640665
tert-butyl 4-[(2-chlorophenoxy)methyl]piperidine-1-carboxylate
CID 154662433
5-chloro-4-iodo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 172648588
CID 89176532
CID 89176532
tert-butyl 4-[(2-chloro-5-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 166624650
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
6-chloro-4'-(3-chlorophenyl)-6'-[2-[4-(2-hydroxyethoxy)phenoxy]-5-iodophenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 74931482

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC(COc2ccc(I)cc2[C@@H]2NC(=O)C[C@@H](C3C=CC=C(Cl)C3)[C@]23C(=O)Nc2cc(Cl)ccc23)CC1.
What is the InChIKey of 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?
The InChIKey is MVWAJTGBJCTNMW-SGZHSNBPSA-N. The full InChI is InChI=1S/C35H38Cl2IN3O5/c1-34(2,3)46-33(44)41-13-11-20(12-14-41)19-45-29-10-8-24(38)17-25(29)31-35(26-9-7-23(37)16-28(26)39-32(35)43)27(18-30(42)40-31)21-5-4-6-22(36)15-21/h4-10,16-17,20-21,27,31H,11-15,18-19H2,1-3H3,(H,39,43)(H,40,42)/t21?,27-,31-,35-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 778.51 g/mol, XLogP of 7.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 173005087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).