tert-butyl 4-[1'-(3-bromo-2-cyanophenyl)-2'-oxospiro[cyclohexane-1,3'-indole]-6'-yl]piperidine-1-carboxylate

C30H34BrN3O3 — CID 171104400

IUPACtert-butyl 4-[1'-(3-bromo-2-cyanophenyl)-2'-oxospiro[cyclohexane-1,3'-indole]-6'-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc3c(c2)N(c2cccc(Br)c2C#N)C(=O)C32CCCCC2)CC1
InChIInChI=1S/C30H34BrN3O3/c1-29(2,3)37-28(36)33-16-12-20(13-17-33)21-10-11-23-26(18-21)34(25-9-7-8-24(31)22(25)19-32)27(35)30(23)14-5-4-6-15-30/h7-11,18,20H,4-6,12-17H2,1-3H3
InChIKeyYZQKADMLQYQCPM-UHFFFAOYSA-N
MW564.52 g/mol
LogP7.32
Rot. Bonds2

About tert-butyl 4-[1'-(3-bromo-2-cyanophenyl)-2'-oxospiro[cyclohexane-1,3'-indole]-6'-yl]piperidine-1-carboxylate

tert-butyl 4-[1'-(3-bromo-2-cyanophenyl)-2'-oxospiro[cyclohexane-1,3'-indole]-6'-yl]piperidine-1-carboxylate (PubChem CID 171104400) has the molecular formula C30H34BrN3O3 and a molecular weight of 564.52 g/mol. Its IUPAC name is tert-butyl 4-[1'-(3-bromo-2-cyanophenyl)-2'-oxospiro[cyclohexane-1,3'-indole]-6'-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1'-(3-bromo-2-cyanophenyl)-2'-oxospiro[cyclohexane-1,3'-indole]-6'-yl]piperidine-1-carboxylate
PubChem CID171104400
Molecular FormulaC30H34BrN3O3
Molecular Weight564.52 g/mol
Exact Mass563.18
IUPAC Nametert-butyl 4-[1'-(3-bromo-2-cyanophenyl)-2'-oxospiro[cyclohexane-1,3'-indole]-6'-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc3c(c2)N(c2cccc(Br)c2C#N)C(=O)C32CCCCC2)CC1
InChIInChI=1S/C30H34BrN3O3/c1-29(2,3)37-28(36)33-16-12-20(13-17-33)21-10-11-23-26(18-21)34(25-9-7-8-24(31)22(25)19-32)27(35)30(23)14-5-4-6-15-30/h7-11,18,20H,4-6,12-17H2,1-3H3
InChIKeyYZQKADMLQYQCPM-UHFFFAOYSA-N
XLogP7.32
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.52
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[1'-(3-bromo-2-cyanophenyl)-2'-oxospiro[cyclohexane-1,3'-indole]-6'-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[1-(3-chloro-2-cyanophenyl)-3,3-dimethyl-2-oxoindol-5-yl]piperidine-1-carboxylate
CID 171104269
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-[4-(4'-methyl-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]piperidine-1-carboxylate
CID 171105316
tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate
CID 130199926
tert-butyl 4-(3-methylsulfonylphenyl)piperidine-1-carboxylate
CID 154721638
tert-butyl 4-(3-fluoro-4-hydroxyphenyl)piperidine-1-carboxylate
CID 135194075
tert-butyl 4-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxylate
CID 22048588
tert-butyl 4-(3-bromobenzoyl)piperidine-1-carboxylate
CID 171314862
tert-butyl 4-(4-bromo-7-cyclopentyl-5-oxo-12H-quinazolino[3,2-a]quinazolin-10-yl)piperidine-1-carboxylate
CID 178129301
tert-butyl 4-(4-bromophenyl)piperidine-1-carboxylate;dioxane
CID 175320052

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1'-(3-bromo-2-cyanophenyl)-2'-oxospiro[cyclohexane-1,3'-indole]-6'-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1'-(3-bromo-2-cyanophenyl)-2'-oxospiro[cyclohexane-1,3'-indole]-6'-yl]piperidine-1-carboxylate (CID 171104400) is tert-butyl 4-[1'-(3-bromo-2-cyanophenyl)-2'-oxospiro[cyclohexane-1,3'-indole]-6'-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1'-(3-bromo-2-cyanophenyl)-2'-oxospiro[cyclohexane-1,3'-indole]-6'-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1'-(3-bromo-2-cyanophenyl)-2'-oxospiro[cyclohexane-1,3'-indole]-6'-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc3c(c2)N(c2cccc(Br)c2C#N)C(=O)C32CCCCC2)CC1.
What is the InChIKey of tert-butyl 4-[1'-(3-bromo-2-cyanophenyl)-2'-oxospiro[cyclohexane-1,3'-indole]-6'-yl]piperidine-1-carboxylate?
The InChIKey is YZQKADMLQYQCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BrN3O3/c1-29(2,3)37-28(36)33-16-12-20(13-17-33)21-10-11-23-26(18-21)34(25-9-7-8-24(31)22(25)19-32)27(35)30(23)14-5-4-6-15-30/h7-11,18,20H,4-6,12-17H2,1-3H3.
What are the key properties of tert-butyl 4-[1'-(3-bromo-2-cyanophenyl)-2'-oxospiro[cyclohexane-1,3'-indole]-6'-yl]piperidine-1-carboxylate?
tert-butyl 4-[1'-(3-bromo-2-cyanophenyl)-2'-oxospiro[cyclohexane-1,3'-indole]-6'-yl]piperidine-1-carboxylate has a molecular weight of 564.52 g/mol, XLogP of 7.32, 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-bromo-2-cyanophenyl)-2'-oxospiro[cyclohexane-1,3'-indole]-6'-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171104400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).