ethyl 2-acetamido-5,6-dibromo-1,3-dihydroindene-2-carboxylate

C14H15Br2NO3 — CID 12986070

IUPACethyl 2-acetamido-5,6-dibromo-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(NC(C)=O)Cc2cc(Br)c(Br)cc2C1
InChIInChI=1S/C14H15Br2NO3/c1-3-20-13(19)14(17-8(2)18)6-9-4-11(15)12(16)5-10(9)7-14/h4-5H,3,6-7H2,1-2H3,(H,17,18)
InChIKeyBPNIRXVSRPLMJH-UHFFFAOYSA-N
MW405.09 g/mol
LogP2.75
Rot. Bonds3

About ethyl 2-acetamido-5,6-dibromo-1,3-dihydroindene-2-carboxylate

ethyl 2-acetamido-5,6-dibromo-1,3-dihydroindene-2-carboxylate (PubChem CID 12986070) has the molecular formula C14H15Br2NO3 and a molecular weight of 405.09 g/mol. Its IUPAC name is ethyl 2-acetamido-5,6-dibromo-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetamido-5,6-dibromo-1,3-dihydroindene-2-carboxylate
PubChem CID12986070
Molecular FormulaC14H15Br2NO3
Molecular Weight405.09 g/mol
Exact Mass402.94
IUPAC Nameethyl 2-acetamido-5,6-dibromo-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(NC(C)=O)Cc2cc(Br)c(Br)cc2C1
InChIInChI=1S/C14H15Br2NO3/c1-3-20-13(19)14(17-8(2)18)6-9-4-11(15)12(16)5-10(9)7-14/h4-5H,3,6-7H2,1-2H3,(H,17,18)
InChIKeyBPNIRXVSRPLMJH-UHFFFAOYSA-N
XLogP2.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.09
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-acetamido-5,6-dimethylidene-1,3-dihydroindene-2-carboxylate
CID 101355139
ethyl 7-acetamido-14,21-dioxopentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1,3,5(9),10,12,15,17,19-octaene-7-carboxylate
CID 101344531
ethyl 5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate
CID 68667339
ethyl 2-[(6-amino-2-bromo-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate
CID 59314116
ethyl 2-[(2-bromoacetyl)amino]-5-(4-chlorophenyl)-1,3-dihydroindene-2-carboxylate
CID 68666879
ethyl 2-acetamido-4-(4-methylphenyl)sulfonyl-1,3-dihydroindene-2-carboxylate
CID 10644744
ethyl 5-chloro-2-(prop-2-enoylamino)-1,3-dihydroindene-2-carboxylate
CID 146095225
ethyl 6-bromo-2-(methylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 63632055
4-O,5-O-diethyl 2-O,7-O-dimethyl (2S,7S)-2,7-diacetamido-1,3,6,8-tetrahydro-as-indacene-2,4,5,7-tetracarboxylate
CID 11005970
ethyl 1-[(1-ethoxycarbonylcyclopropyl)carbamoylamino]cyclopropane-1-carboxylate
CID 53399515
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-diphenyl-1,3-dihydroindene-2-carboxylate
CID 101176422
ethyl 5-chloro-2-(propylamino)-1,3-dihydroindene-2-carboxylate
CID 113291830

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-5,6-dibromo-1,3-dihydroindene-2-carboxylate?
The IUPAC name of ethyl 2-acetamido-5,6-dibromo-1,3-dihydroindene-2-carboxylate (CID 12986070) is ethyl 2-acetamido-5,6-dibromo-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for ethyl 2-acetamido-5,6-dibromo-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for ethyl 2-acetamido-5,6-dibromo-1,3-dihydroindene-2-carboxylate is CCOC(=O)C1(NC(C)=O)Cc2cc(Br)c(Br)cc2C1.
What is the InChIKey of ethyl 2-acetamido-5,6-dibromo-1,3-dihydroindene-2-carboxylate?
The InChIKey is BPNIRXVSRPLMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Br2NO3/c1-3-20-13(19)14(17-8(2)18)6-9-4-11(15)12(16)5-10(9)7-14/h4-5H,3,6-7H2,1-2H3,(H,17,18).
What are the key properties of ethyl 2-acetamido-5,6-dibromo-1,3-dihydroindene-2-carboxylate?
ethyl 2-acetamido-5,6-dibromo-1,3-dihydroindene-2-carboxylate has a molecular weight of 405.09 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-5,6-dibromo-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 12986070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).