methyl 1-[4-[7-(methylamino)-2,3-dihydro-1H-inden-4-yl]phenyl]cyclopropane-1-carboxylate

C21H23NO2 — CID 123305689

IUPACmethyl 1-[4-[7-(methylamino)-2,3-dihydro-1H-inden-4-yl]phenyl]cyclopropane-1-carboxylate
SMILESCNc1ccc(-c2ccc(C3(C(=O)OC)CC3)cc2)c2c1CCC2
InChIInChI=1S/C21H23NO2/c1-22-19-11-10-16(17-4-3-5-18(17)19)14-6-8-15(9-7-14)21(12-13-21)20(23)24-2/h6-11,22H,3-5,12-13H2,1-2H3
InChIKeyBIAOPMOUOTZDCI-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.09
Rot. Bonds4

About methyl 1-[4-[7-(methylamino)-2,3-dihydro-1H-inden-4-yl]phenyl]cyclopropane-1-carboxylate

methyl 1-[4-[7-(methylamino)-2,3-dihydro-1H-inden-4-yl]phenyl]cyclopropane-1-carboxylate (PubChem CID 123305689) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is methyl 1-[4-[7-(methylamino)-2,3-dihydro-1H-inden-4-yl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[7-(methylamino)-2,3-dihydro-1H-inden-4-yl]phenyl]cyclopropane-1-carboxylate
PubChem CID123305689
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Namemethyl 1-[4-[7-(methylamino)-2,3-dihydro-1H-inden-4-yl]phenyl]cyclopropane-1-carboxylate
SMILESCNc1ccc(-c2ccc(C3(C(=O)OC)CC3)cc2)c2c1CCC2
InChIInChI=1S/C21H23NO2/c1-22-19-11-10-16(17-4-3-5-18(17)19)14-6-8-15(9-7-14)21(12-13-21)20(23)24-2/h6-11,22H,3-5,12-13H2,1-2H3
InChIKeyBIAOPMOUOTZDCI-UHFFFAOYSA-N
XLogP4.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[7-(methylamino)-2,3-dihydro-1H-inden-4-yl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[4-[7-(methylamino)-2,3-dihydro-1H-inden-4-yl]phenyl]cyclopropane-1-carboxylate (CID 123305689) is methyl 1-[4-[7-(methylamino)-2,3-dihydro-1H-inden-4-yl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[7-(methylamino)-2,3-dihydro-1H-inden-4-yl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[7-(methylamino)-2,3-dihydro-1H-inden-4-yl]phenyl]cyclopropane-1-carboxylate is CNc1ccc(-c2ccc(C3(C(=O)OC)CC3)cc2)c2c1CCC2.
What is the InChIKey of methyl 1-[4-[7-(methylamino)-2,3-dihydro-1H-inden-4-yl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is BIAOPMOUOTZDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-22-19-11-10-16(17-4-3-5-18(17)19)14-6-8-15(9-7-14)21(12-13-21)20(23)24-2/h6-11,22H,3-5,12-13H2,1-2H3.
What are the key properties of methyl 1-[4-[7-(methylamino)-2,3-dihydro-1H-inden-4-yl]phenyl]cyclopropane-1-carboxylate?
methyl 1-[4-[7-(methylamino)-2,3-dihydro-1H-inden-4-yl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[7-(methylamino)-2,3-dihydro-1H-inden-4-yl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 123305689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).