tert-butyl 4-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]piperidine-1-carboxylate

C34H35Cl3FN3O3 — CID 151880111

IUPACtert-butyl 4-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(Cl)c(F)c2[C@@H]2NCC[C@@H](c3cccc(Cl)c3)[C@]23C=Nc2cc(Cl)ccc23)CC1
InChIInChI=1S/C34H35Cl3FN3O3/c1-33(2,3)44-32(42)41-15-12-23(13-16-41)43-28-10-9-26(37)30(38)29(28)31-34(19-40-27-18-22(36)7-8-25(27)34)24(11-14-39-31)20-5-4-6-21(35)17-20/h4-10,17-19,23-24,31,39H,11-16H2,1-3H3/t24-,31-,34-/m0/s1
InChIKeySONKIQPPQIBDNS-KSPRJUKSSA-N
MW659.03 g/mol
LogP9.04
Rot. Bonds4

About tert-butyl 4-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]piperidine-1-carboxylate (PubChem CID 151880111) has the molecular formula C34H35Cl3FN3O3 and a molecular weight of 659.03 g/mol. Its IUPAC name is tert-butyl 4-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]piperidine-1-carboxylate
PubChem CID151880111
Molecular FormulaC34H35Cl3FN3O3
Molecular Weight659.03 g/mol
Exact Mass657.17
IUPAC Nametert-butyl 4-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(Cl)c(F)c2[C@@H]2NCC[C@@H](c3cccc(Cl)c3)[C@]23C=Nc2cc(Cl)ccc23)CC1
InChIInChI=1S/C34H35Cl3FN3O3/c1-33(2,3)44-32(42)41-15-12-23(13-16-41)43-28-10-9-26(37)30(38)29(28)31-34(19-40-27-18-22(36)7-8-25(27)34)24(11-14-39-31)20-5-4-6-21(35)17-20/h4-10,17-19,23-24,31,39H,11-16H2,1-3H3/t24-,31-,34-/m0/s1
InChIKeySONKIQPPQIBDNS-KSPRJUKSSA-N
XLogP9.04
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.03
LogP ≤ 59.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]piperidine-1-carboxylate (CID 151880111) is tert-butyl 4-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(Cl)c(F)c2[C@@H]2NCC[C@@H](c3cccc(Cl)c3)[C@]23C=Nc2cc(Cl)ccc23)CC1.
What is the InChIKey of tert-butyl 4-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]piperidine-1-carboxylate?
The InChIKey is SONKIQPPQIBDNS-KSPRJUKSSA-N. The full InChI is InChI=1S/C34H35Cl3FN3O3/c1-33(2,3)44-32(42)41-15-12-23(13-16-41)43-28-10-9-26(37)30(38)29(28)31-34(19-40-27-18-22(36)7-8-25(27)34)24(11-14-39-31)20-5-4-6-21(35)17-20/h4-10,17-19,23-24,31,39H,11-16H2,1-3H3/t24-,31-,34-/m0/s1.
What are the key properties of tert-butyl 4-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]piperidine-1-carboxylate has a molecular weight of 659.03 g/mol, XLogP of 9.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 151880111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).