tert-butyl 4-[1-(3-chloro-2-cyanophenyl)-3,3-dimethyl-2-oxoindol-5-yl]piperidine-1-carboxylate

C27H30ClN3O3 — CID 171104269

IUPACtert-butyl 4-[1-(3-chloro-2-cyanophenyl)-3,3-dimethyl-2-oxoindol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc3c(c2)C(C)(C)C(=O)N3c2cccc(Cl)c2C#N)CC1
InChIInChI=1S/C27H30ClN3O3/c1-26(2,3)34-25(33)30-13-11-17(12-14-30)18-9-10-23-20(15-18)27(4,5)24(32)31(23)22-8-6-7-21(28)19(22)16-29/h6-10,15,17H,11-14H2,1-5H3
InChIKeyBZMZBLUIPTYXEV-UHFFFAOYSA-N
MW480.01 g/mol
LogP6.28
Rot. Bonds2

About tert-butyl 4-[1-(3-chloro-2-cyanophenyl)-3,3-dimethyl-2-oxoindol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[1-(3-chloro-2-cyanophenyl)-3,3-dimethyl-2-oxoindol-5-yl]piperidine-1-carboxylate (PubChem CID 171104269) has the molecular formula C27H30ClN3O3 and a molecular weight of 480.01 g/mol. Its IUPAC name is tert-butyl 4-[1-(3-chloro-2-cyanophenyl)-3,3-dimethyl-2-oxoindol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(3-chloro-2-cyanophenyl)-3,3-dimethyl-2-oxoindol-5-yl]piperidine-1-carboxylate
PubChem CID171104269
Molecular FormulaC27H30ClN3O3
Molecular Weight480.01 g/mol
Exact Mass479.20
IUPAC Nametert-butyl 4-[1-(3-chloro-2-cyanophenyl)-3,3-dimethyl-2-oxoindol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc3c(c2)C(C)(C)C(=O)N3c2cccc(Cl)c2C#N)CC1
InChIInChI=1S/C27H30ClN3O3/c1-26(2,3)34-25(33)30-13-11-17(12-14-30)18-9-10-23-20(15-18)27(4,5)24(32)31(23)22-8-6-7-21(28)19(22)16-29/h6-10,15,17H,11-14H2,1-5H3
InChIKeyBZMZBLUIPTYXEV-UHFFFAOYSA-N
XLogP6.28
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.01
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[1'-(3-chloro-2-cyanophenyl)-2'-oxospiro[cyclohexane-1,3'-pyrrolo[3,2-b]pyridine]-5'-yl]piperidine-1-carboxylate
CID 174316769
tert-butyl 4-[1'-(2-carbamoyl-3-chlorophenyl)-2'-oxospiro[cycloheptane-1,3'-indole]-5'-yl]piperidine-1-carboxylate
CID 174316187
tert-butyl 4-[1'-(3-bromo-2-cyanophenyl)-2'-oxospiro[cyclohexane-1,3'-indole]-6'-yl]piperidine-1-carboxylate
CID 171104400
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate
CID 130199926
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 4-(3-fluoro-4-hydroxyphenyl)piperidine-1-carboxylate
CID 135194075
tert-butyl 4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-oxoindol-6-yl]piperazine-1-carboxylate;methanamine
CID 171104394
tert-butyl 4-[7'-(3-bromo-2-cyanophenyl)-6'-oxospiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]piperidine-1-carboxylate
CID 171104441
tert-butyl 4-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxylate
CID 22048588
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 4-[4-cyclopropyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
CID 172644335

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(3-chloro-2-cyanophenyl)-3,3-dimethyl-2-oxoindol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(3-chloro-2-cyanophenyl)-3,3-dimethyl-2-oxoindol-5-yl]piperidine-1-carboxylate (CID 171104269) is tert-butyl 4-[1-(3-chloro-2-cyanophenyl)-3,3-dimethyl-2-oxoindol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(3-chloro-2-cyanophenyl)-3,3-dimethyl-2-oxoindol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(3-chloro-2-cyanophenyl)-3,3-dimethyl-2-oxoindol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc3c(c2)C(C)(C)C(=O)N3c2cccc(Cl)c2C#N)CC1.
What is the InChIKey of tert-butyl 4-[1-(3-chloro-2-cyanophenyl)-3,3-dimethyl-2-oxoindol-5-yl]piperidine-1-carboxylate?
The InChIKey is BZMZBLUIPTYXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O3/c1-26(2,3)34-25(33)30-13-11-17(12-14-30)18-9-10-23-20(15-18)27(4,5)24(32)31(23)22-8-6-7-21(28)19(22)16-29/h6-10,15,17H,11-14H2,1-5H3.
What are the key properties of tert-butyl 4-[1-(3-chloro-2-cyanophenyl)-3,3-dimethyl-2-oxoindol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(3-chloro-2-cyanophenyl)-3,3-dimethyl-2-oxoindol-5-yl]piperidine-1-carboxylate has a molecular weight of 480.01 g/mol, XLogP of 6.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(3-chloro-2-cyanophenyl)-3,3-dimethyl-2-oxoindol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171104269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).