ethyl 5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate

C17H22BrNO4 — CID 68667339

IUPACethyl 5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(NC(=O)OC(C)(C)C)Cc2ccc(Br)cc2C1
InChIInChI=1S/C17H22BrNO4/c1-5-22-14(20)17(19-15(21)23-16(2,3)4)9-11-6-7-13(18)8-12(11)10-17/h6-8H,5,9-10H2,1-4H3,(H,19,21)
InChIKeyNEWYZBSNADJAAS-UHFFFAOYSA-N
MW384.27 g/mol
LogP3.37
Rot. Bonds3

About ethyl 5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate

ethyl 5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate (PubChem CID 68667339) has the molecular formula C17H22BrNO4 and a molecular weight of 384.27 g/mol. Its IUPAC name is ethyl 5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate
PubChem CID68667339
Molecular FormulaC17H22BrNO4
Molecular Weight384.27 g/mol
Exact Mass383.07
IUPAC Nameethyl 5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(NC(=O)OC(C)(C)C)Cc2ccc(Br)cc2C1
InChIInChI=1S/C17H22BrNO4/c1-5-22-14(20)17(19-15(21)23-16(2,3)4)9-11-6-7-13(18)8-12(11)10-17/h6-8H,5,9-10H2,1-4H3,(H,19,21)
InChIKeyNEWYZBSNADJAAS-UHFFFAOYSA-N
XLogP3.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-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 ethyl 5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate?
The IUPAC name of ethyl 5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate (CID 68667339) is ethyl 5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate is CCOC(=O)C1(NC(=O)OC(C)(C)C)Cc2ccc(Br)cc2C1.
What is the InChIKey of ethyl 5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate?
The InChIKey is NEWYZBSNADJAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO4/c1-5-22-14(20)17(19-15(21)23-16(2,3)4)9-11-6-7-13(18)8-12(11)10-17/h6-8H,5,9-10H2,1-4H3,(H,19,21).
What are the key properties of ethyl 5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate?
ethyl 5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate has a molecular weight of 384.27 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 68667339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).