tert-butyl N-[3-[4-[1-(4-chlorophenyl)indol-3-yl]piperidin-1-yl]-3-oxopropyl]carbamate

C27H32ClN3O3 — CID 121299328

IUPACtert-butyl N-[3-[4-[1-(4-chlorophenyl)indol-3-yl]piperidin-1-yl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCC(c2cn(-c3ccc(Cl)cc3)c3ccccc23)CC1
InChIInChI=1S/C27H32ClN3O3/c1-27(2,3)34-26(33)29-15-12-25(32)30-16-13-19(14-17-30)23-18-31(21-10-8-20(28)9-11-21)24-7-5-4-6-22(23)24/h4-11,18-19H,12-17H2,1-3H3,(H,29,33)
InChIKeyVQHMPRKXBJLRIR-UHFFFAOYSA-N
MW482.02 g/mol
LogP5.90
Rot. Bonds5

About tert-butyl N-[3-[4-[1-(4-chlorophenyl)indol-3-yl]piperidin-1-yl]-3-oxopropyl]carbamate

tert-butyl N-[3-[4-[1-(4-chlorophenyl)indol-3-yl]piperidin-1-yl]-3-oxopropyl]carbamate (PubChem CID 121299328) has the molecular formula C27H32ClN3O3 and a molecular weight of 482.02 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[1-(4-chlorophenyl)indol-3-yl]piperidin-1-yl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[1-(4-chlorophenyl)indol-3-yl]piperidin-1-yl]-3-oxopropyl]carbamate
PubChem CID121299328
Molecular FormulaC27H32ClN3O3
Molecular Weight482.02 g/mol
Exact Mass481.21
IUPAC Nametert-butyl N-[3-[4-[1-(4-chlorophenyl)indol-3-yl]piperidin-1-yl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCC(c2cn(-c3ccc(Cl)cc3)c3ccccc23)CC1
InChIInChI=1S/C27H32ClN3O3/c1-27(2,3)34-26(33)29-15-12-25(32)30-16-13-19(14-17-30)23-18-31(21-10-8-20(28)9-11-21)24-7-5-4-6-22(23)24/h4-11,18-19H,12-17H2,1-3H3,(H,29,33)
InChIKeyVQHMPRKXBJLRIR-UHFFFAOYSA-N
XLogP5.90
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.02
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[4-[3-(4-chlorophenyl)propanoylamino]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108556545
tert-butyl N-[3-[4-[[3-(4-chlorophenyl)propanoylamino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919402
tert-butyl N-[3-[4-[2-(4-chlorophenoxy)propanoylamino]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919633
tert-butyl N-[3-[4-[3-(4-chlorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543250
tert-butyl N-[3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 108918934
tert-butyl N-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-4-ium-1-yl]-3-oxopropyl]carbamate
CID 9475072
tert-butyl N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]carbamate
CID 24689329
2-amino-1-[4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethanone;3-amino-1-[4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]propan-1-one;tert-butyl N-[4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]cyclohexyl]carbamate;1-(4-chlorophenyl)-3-piperidin-4-ylpyrrolo[2,3-c]pyridine;1-[4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]-2-hydroxyethanone;3-[4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]propanenitrile;trihydrochloride
CID 160668041
tert-butyl N-[3-oxo-3-[4-[(4-pyrrol-1-ylbenzoyl)amino]piperidin-1-yl]propyl]carbamate
CID 108554769
tert-butyl N-[3-[4-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919320
tert-butyl N-[3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 108918924
1-[4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]-4-morpholin-4-ylbutan-1-one
CID 159829945

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[1-(4-chlorophenyl)indol-3-yl]piperidin-1-yl]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[1-(4-chlorophenyl)indol-3-yl]piperidin-1-yl]-3-oxopropyl]carbamate (CID 121299328) is tert-butyl N-[3-[4-[1-(4-chlorophenyl)indol-3-yl]piperidin-1-yl]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[1-(4-chlorophenyl)indol-3-yl]piperidin-1-yl]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[1-(4-chlorophenyl)indol-3-yl]piperidin-1-yl]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)N1CCC(c2cn(-c3ccc(Cl)cc3)c3ccccc23)CC1.
What is the InChIKey of tert-butyl N-[3-[4-[1-(4-chlorophenyl)indol-3-yl]piperidin-1-yl]-3-oxopropyl]carbamate?
The InChIKey is VQHMPRKXBJLRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O3/c1-27(2,3)34-26(33)29-15-12-25(32)30-16-13-19(14-17-30)23-18-31(21-10-8-20(28)9-11-21)24-7-5-4-6-22(23)24/h4-11,18-19H,12-17H2,1-3H3,(H,29,33).
What are the key properties of tert-butyl N-[3-[4-[1-(4-chlorophenyl)indol-3-yl]piperidin-1-yl]-3-oxopropyl]carbamate?
tert-butyl N-[3-[4-[1-(4-chlorophenyl)indol-3-yl]piperidin-1-yl]-3-oxopropyl]carbamate has a molecular weight of 482.02 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[1-(4-chlorophenyl)indol-3-yl]piperidin-1-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 121299328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).