tert-butyl N-[2-[2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-yl)-4-(methylcarbamoyl)-2H-1,3-oxazol-3-yl]-2-oxoethyl]-N-methylcarbamate

C28H30N4O7 — CID 71140920

IUPACtert-butyl N-[2-[2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-yl)-4-(methylcarbamoyl)-2H-1,3-oxazol-3-yl]-2-oxoethyl]-N-methylcarbamate
SMILESCNC(=O)C1=C(c2c[nH]c3ccccc23)OC(c2ccc3c(c2)OCO3)N1C(=O)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C28H30N4O7/c1-28(2,3)39-27(35)31(5)14-22(33)32-23(25(34)29-4)24(18-13-30-19-9-7-6-8-17(18)19)38-26(32)16-10-11-20-21(12-16)37-15-36-20/h6-13,26,30H,14-15H2,1-5H3,(H,29,34)
InChIKeySCXNZEDGUGPAOK-UHFFFAOYSA-N
MW534.57 g/mol
LogP3.74
Rot. Bonds5

About tert-butyl N-[2-[2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-yl)-4-(methylcarbamoyl)-2H-1,3-oxazol-3-yl]-2-oxoethyl]-N-methylcarbamate

tert-butyl N-[2-[2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-yl)-4-(methylcarbamoyl)-2H-1,3-oxazol-3-yl]-2-oxoethyl]-N-methylcarbamate (PubChem CID 71140920) has the molecular formula C28H30N4O7 and a molecular weight of 534.57 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-yl)-4-(methylcarbamoyl)-2H-1,3-oxazol-3-yl]-2-oxoethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-yl)-4-(methylcarbamoyl)-2H-1,3-oxazol-3-yl]-2-oxoethyl]-N-methylcarbamate
PubChem CID71140920
Molecular FormulaC28H30N4O7
Molecular Weight534.57 g/mol
Exact Mass534.21
IUPAC Nametert-butyl N-[2-[2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-yl)-4-(methylcarbamoyl)-2H-1,3-oxazol-3-yl]-2-oxoethyl]-N-methylcarbamate
SMILESCNC(=O)C1=C(c2c[nH]c3ccccc23)OC(c2ccc3c(c2)OCO3)N1C(=O)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C28H30N4O7/c1-28(2,3)39-27(35)31(5)14-22(33)32-23(25(34)29-4)24(18-13-30-19-9-7-6-8-17(18)19)38-26(32)16-10-11-20-21(12-16)37-15-36-20/h6-13,26,30H,14-15H2,1-5H3,(H,29,34)
InChIKeySCXNZEDGUGPAOK-UHFFFAOYSA-N
XLogP3.74
TPSA122.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.57
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-[2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-yl)-4-(methylcarbamoyl)-2H-1,3-oxazol-3-yl]-2-oxoethyl]-N-methylcarbamate 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 N-[2-[2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-yl)-4-(methylcarbamoyl)-2H-1,3-oxazol-3-yl]-2-oxoethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-yl)-4-(methylcarbamoyl)-2H-1,3-oxazol-3-yl]-2-oxoethyl]-N-methylcarbamate (CID 71140920) is tert-butyl N-[2-[2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-yl)-4-(methylcarbamoyl)-2H-1,3-oxazol-3-yl]-2-oxoethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-yl)-4-(methylcarbamoyl)-2H-1,3-oxazol-3-yl]-2-oxoethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-yl)-4-(methylcarbamoyl)-2H-1,3-oxazol-3-yl]-2-oxoethyl]-N-methylcarbamate is CNC(=O)C1=C(c2c[nH]c3ccccc23)OC(c2ccc3c(c2)OCO3)N1C(=O)CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-yl)-4-(methylcarbamoyl)-2H-1,3-oxazol-3-yl]-2-oxoethyl]-N-methylcarbamate?
The InChIKey is SCXNZEDGUGPAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O7/c1-28(2,3)39-27(35)31(5)14-22(33)32-23(25(34)29-4)24(18-13-30-19-9-7-6-8-17(18)19)38-26(32)16-10-11-20-21(12-16)37-15-36-20/h6-13,26,30H,14-15H2,1-5H3,(H,29,34).
What are the key properties of tert-butyl N-[2-[2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-yl)-4-(methylcarbamoyl)-2H-1,3-oxazol-3-yl]-2-oxoethyl]-N-methylcarbamate?
tert-butyl N-[2-[2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-yl)-4-(methylcarbamoyl)-2H-1,3-oxazol-3-yl]-2-oxoethyl]-N-methylcarbamate has a molecular weight of 534.57 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(1,3-benzodioxol-5-yl)-5-(1H-indol-3-yl)-4-(methylcarbamoyl)-2H-1,3-oxazol-3-yl]-2-oxoethyl]-N-methylcarbamate is sourced from PubChem (CID 71140920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).