ethyl 1-(2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate

C25H31NO4 — CID 68669208

IUPACethyl 1-(2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(NC(=O)OC(C)(C)C)Cc2ccccc2C1c1c(C)cccc1C
InChIInChI=1S/C25H31NO4/c1-7-29-22(27)25(26-23(28)30-24(4,5)6)15-18-13-8-9-14-19(18)21(25)20-16(2)11-10-12-17(20)3/h8-14,21H,7,15H2,1-6H3,(H,26,28)
InChIKeyPDLQDHWZQXRXQP-UHFFFAOYSA-N
MW409.53 g/mol
LogP4.82
Rot. Bonds4

About ethyl 1-(2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate

ethyl 1-(2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate (PubChem CID 68669208) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is ethyl 1-(2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate
PubChem CID68669208
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Nameethyl 1-(2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(NC(=O)OC(C)(C)C)Cc2ccccc2C1c1c(C)cccc1C
InChIInChI=1S/C25H31NO4/c1-7-29-22(27)25(26-23(28)30-24(4,5)6)15-18-13-8-9-14-19(18)21(25)20-16(2)11-10-12-17(20)3/h8-14,21H,7,15H2,1-6H3,(H,26,28)
InChIKeyPDLQDHWZQXRXQP-UHFFFAOYSA-N
XLogP4.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate?
The IUPAC name of ethyl 1-(2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate (CID 68669208) is ethyl 1-(2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for ethyl 1-(2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for ethyl 1-(2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate is CCOC(=O)C1(NC(=O)OC(C)(C)C)Cc2ccccc2C1c1c(C)cccc1C.
What is the InChIKey of ethyl 1-(2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate?
The InChIKey is PDLQDHWZQXRXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4/c1-7-29-22(27)25(26-23(28)30-24(4,5)6)15-18-13-8-9-14-19(18)21(25)20-16(2)11-10-12-17(20)3/h8-14,21H,7,15H2,1-6H3,(H,26,28).
What are the key properties of ethyl 1-(2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate?
ethyl 1-(2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate has a molecular weight of 409.53 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 68669208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).