methyl 2-[2-[(2'S,3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-methylpropanoate

C32H29Cl2FN2O6 — CID 59419604

IUPACmethyl 2-[2-[(2'S,3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)Oc1ccc(Cl)cc1[C@H]1CC(=O)N[C@@H](c2cc(F)ccc2C)[C@]12C(=O)N(C(C)=O)c1cc(Cl)ccc12
InChIInChI=1S/C32H29Cl2FN2O6/c1-16-6-9-20(35)14-21(16)28-32(23-10-7-19(34)13-25(23)37(17(2)38)29(32)40)24(15-27(39)36-28)22-12-18(33)8-11-26(22)43-31(3,4)30(41)42-5/h6-14,24,28H,15H2,1-5H3,(H,36,39)/t24-,28+,32-/m1/s1
InChIKeyNKSYWIIOJWZYSX-BJGHARHKSA-N
MW627.50 g/mol
LogP5.95
Rot. Bonds5

About methyl 2-[2-[(2'S,3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-methylpropanoate

methyl 2-[2-[(2'S,3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-methylpropanoate (PubChem CID 59419604) has the molecular formula C32H29Cl2FN2O6 and a molecular weight of 627.50 g/mol. Its IUPAC name is methyl 2-[2-[(2'S,3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-[(2'S,3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-methylpropanoate
PubChem CID59419604
Molecular FormulaC32H29Cl2FN2O6
Molecular Weight627.50 g/mol
Exact Mass626.14
IUPAC Namemethyl 2-[2-[(2'S,3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)Oc1ccc(Cl)cc1[C@H]1CC(=O)N[C@@H](c2cc(F)ccc2C)[C@]12C(=O)N(C(C)=O)c1cc(Cl)ccc12
InChIInChI=1S/C32H29Cl2FN2O6/c1-16-6-9-20(35)14-21(16)28-32(23-10-7-19(34)13-25(23)37(17(2)38)29(32)40)24(15-27(39)36-28)22-12-18(33)8-11-26(22)43-31(3,4)30(41)42-5/h6-14,24,28H,15H2,1-5H3,(H,36,39)/t24-,28+,32-/m1/s1
InChIKeyNKSYWIIOJWZYSX-BJGHARHKSA-N
XLogP5.95
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.50
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-[(2'S,3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2'S,3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-methylpropanoate?
The IUPAC name of methyl 2-[2-[(2'S,3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-methylpropanoate (CID 59419604) is methyl 2-[2-[(2'S,3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[2-[(2'S,3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-methylpropanoate?
The canonical SMILES for methyl 2-[2-[(2'S,3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-methylpropanoate is COC(=O)C(C)(C)Oc1ccc(Cl)cc1[C@H]1CC(=O)N[C@@H](c2cc(F)ccc2C)[C@]12C(=O)N(C(C)=O)c1cc(Cl)ccc12.
What is the InChIKey of methyl 2-[2-[(2'S,3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-methylpropanoate?
The InChIKey is NKSYWIIOJWZYSX-BJGHARHKSA-N. The full InChI is InChI=1S/C32H29Cl2FN2O6/c1-16-6-9-20(35)14-21(16)28-32(23-10-7-19(34)13-25(23)37(17(2)38)29(32)40)24(15-27(39)36-28)22-12-18(33)8-11-26(22)43-31(3,4)30(41)42-5/h6-14,24,28H,15H2,1-5H3,(H,36,39)/t24-,28+,32-/m1/s1.
What are the key properties of methyl 2-[2-[(2'S,3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-methylpropanoate?
methyl 2-[2-[(2'S,3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-methylpropanoate has a molecular weight of 627.50 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2'S,3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-methylpropanoate is sourced from PubChem (CID 59419604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).