tert-butyl 3-[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate

C25H31ClF2N2O3 — CID 157241147

IUPACtert-butyl 3-[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2cc(C(=O)CCC3CCC(F)(F)CC3)c3c(Cl)cccc32)C1
InChIInChI=1S/C25H31ClF2N2O3/c1-24(2,3)33-23(32)29-13-17(14-29)30-15-18(22-19(26)5-4-6-20(22)30)21(31)8-7-16-9-11-25(27,28)12-10-16/h4-6,15-17H,7-14H2,1-3H3
InChIKeyVWGGGLMETRYHPG-UHFFFAOYSA-N
MW480.98 g/mol
LogP6.87
Rot. Bonds5

About tert-butyl 3-[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate

tert-butyl 3-[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate (PubChem CID 157241147) has the molecular formula C25H31ClF2N2O3 and a molecular weight of 480.98 g/mol. Its IUPAC name is tert-butyl 3-[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate
PubChem CID157241147
Molecular FormulaC25H31ClF2N2O3
Molecular Weight480.98 g/mol
Exact Mass480.20
IUPAC Nametert-butyl 3-[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2cc(C(=O)CCC3CCC(F)(F)CC3)c3c(Cl)cccc32)C1
InChIInChI=1S/C25H31ClF2N2O3/c1-24(2,3)33-23(32)29-13-17(14-29)30-15-18(22-19(26)5-4-6-20(22)30)21(31)8-7-16-9-11-25(27,28)12-10-16/h4-6,15-17H,7-14H2,1-3H3
InChIKeyVWGGGLMETRYHPG-UHFFFAOYSA-N
XLogP6.87
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.98
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]azetidine-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate (CID 157241147) is tert-butyl 3-[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(n2cc(C(=O)CCC3CCC(F)(F)CC3)c3c(Cl)cccc32)C1.
What is the InChIKey of tert-butyl 3-[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate?
The InChIKey is VWGGGLMETRYHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClF2N2O3/c1-24(2,3)33-23(32)29-13-17(14-29)30-15-18(22-19(26)5-4-6-20(22)30)21(31)8-7-16-9-11-25(27,28)12-10-16/h4-6,15-17H,7-14H2,1-3H3.
What are the key properties of tert-butyl 3-[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate has a molecular weight of 480.98 g/mol, XLogP of 6.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 157241147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).