tert-butyl [4-[[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cyclobutylcarbamoyl]-methylamino]piperidin-1-yl] carbonate

C31H38Cl2N4O5 — CID 68561858

IUPACtert-butyl [4-[[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cyclobutylcarbamoyl]-methylamino]piperidin-1-yl] carbonate
SMILESCN(C(=O)N(C1CCC1)C1(Cc2cccc(Cl)c2)C(=O)Nc2cc(Cl)ccc21)C1CCN(OC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H38Cl2N4O5/c1-30(2,3)41-29(40)42-36-15-13-23(14-16-36)35(4)28(39)37(24-9-6-10-24)31(19-20-7-5-8-21(32)17-20)25-12-11-22(33)18-26(25)34-27(31)38/h5,7-8,11-12,17-18,23-24H,6,9-10,13-16,19H2,1-4H3,(H,34,38)
InChIKeyIFWSHKYSILOBFJ-UHFFFAOYSA-N
MW617.57 g/mol
LogP6.62
Rot. Bonds6

About tert-butyl [4-[[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cyclobutylcarbamoyl]-methylamino]piperidin-1-yl] carbonate

tert-butyl [4-[[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cyclobutylcarbamoyl]-methylamino]piperidin-1-yl] carbonate (PubChem CID 68561858) has the molecular formula C31H38Cl2N4O5 and a molecular weight of 617.57 g/mol. Its IUPAC name is tert-butyl [4-[[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cyclobutylcarbamoyl]-methylamino]piperidin-1-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [4-[[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cyclobutylcarbamoyl]-methylamino]piperidin-1-yl] carbonate
PubChem CID68561858
Molecular FormulaC31H38Cl2N4O5
Molecular Weight617.57 g/mol
Exact Mass616.22
IUPAC Nametert-butyl [4-[[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cyclobutylcarbamoyl]-methylamino]piperidin-1-yl] carbonate
SMILESCN(C(=O)N(C1CCC1)C1(Cc2cccc(Cl)c2)C(=O)Nc2cc(Cl)ccc21)C1CCN(OC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H38Cl2N4O5/c1-30(2,3)41-29(40)42-36-15-13-23(14-16-36)35(4)28(39)37(24-9-6-10-24)31(19-20-7-5-8-21(32)17-20)25-12-11-22(33)18-26(25)34-27(31)38/h5,7-8,11-12,17-18,23-24H,6,9-10,13-16,19H2,1-4H3,(H,34,38)
InChIKeyIFWSHKYSILOBFJ-UHFFFAOYSA-N
XLogP6.62
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.57
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl [4-[[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cyclobutylcarbamoyl]-methylamino]piperidin-1-yl] carbonate with MolForge

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Related Compounds

4-[[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cyclobutylcarbamoyl]-methylamino]piperidine-1-carboxylic acid
CID 68561960
[4-[[2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-propan-2-ylamino]acetyl]amino]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174575199
2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cycloheptylamino]acetic acid
CID 57479159
2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cyclopentylamino]-N-cyclobutylacetamide
CID 57479175
2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-(3-methylcyclohexyl)amino]-N-cyclobutylacetamide
CID 66991784
2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-[(1R,3R)-3-methylcyclohexyl]amino]-N-cyclobutylacetamide
CID 57479200
6-chloro-3-[(3-chlorophenyl)methyl]-3-[cyclohexyl-[2-[4-(3-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]amino]-1H-indol-2-one
CID 24948991
[1-[2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cyclohexylamino]acetyl]piperidin-4-yl] carbamate
CID 68566412
6-chloro-3-[(3-chlorophenyl)methyl]-3-[cyclohexyl(2-morpholin-4-ylethyl)amino]-1H-indol-2-one
CID 57479190
6-chloro-3-[(3-chlorophenyl)methyl]-3-[2,2-dimethylpropyl-(3-oxo-3-piperidin-1-ylpropyl)amino]-1H-indol-2-one
CID 70887965
(4-acetylpiperazin-1-yl) N-[2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-propan-2-ylamino]ethyl]carbamate
CID 68564562
2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-[(1R)-3-methylcyclohexyl]amino]-N-morpholin-4-ylacetamide
CID 66992066

Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-[[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cyclobutylcarbamoyl]-methylamino]piperidin-1-yl] carbonate?
The IUPAC name of tert-butyl [4-[[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cyclobutylcarbamoyl]-methylamino]piperidin-1-yl] carbonate (CID 68561858) is tert-butyl [4-[[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cyclobutylcarbamoyl]-methylamino]piperidin-1-yl] carbonate.
What is the SMILES notation for tert-butyl [4-[[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cyclobutylcarbamoyl]-methylamino]piperidin-1-yl] carbonate?
The canonical SMILES for tert-butyl [4-[[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cyclobutylcarbamoyl]-methylamino]piperidin-1-yl] carbonate is CN(C(=O)N(C1CCC1)C1(Cc2cccc(Cl)c2)C(=O)Nc2cc(Cl)ccc21)C1CCN(OC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl [4-[[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cyclobutylcarbamoyl]-methylamino]piperidin-1-yl] carbonate?
The InChIKey is IFWSHKYSILOBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38Cl2N4O5/c1-30(2,3)41-29(40)42-36-15-13-23(14-16-36)35(4)28(39)37(24-9-6-10-24)31(19-20-7-5-8-21(32)17-20)25-12-11-22(33)18-26(25)34-27(31)38/h5,7-8,11-12,17-18,23-24H,6,9-10,13-16,19H2,1-4H3,(H,34,38).
What are the key properties of tert-butyl [4-[[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cyclobutylcarbamoyl]-methylamino]piperidin-1-yl] carbonate?
tert-butyl [4-[[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cyclobutylcarbamoyl]-methylamino]piperidin-1-yl] carbonate has a molecular weight of 617.57 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [4-[[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cyclobutylcarbamoyl]-methylamino]piperidin-1-yl] carbonate is sourced from PubChem (CID 68561858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).