methyl 1-[(1-methyl-2,3-dihydroindol-5-yl)methyl]cyclobutane-1-carboxylate

C16H21NO2 — CID 116997109

IUPACmethyl 1-[(1-methyl-2,3-dihydroindol-5-yl)methyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(Cc2ccc3c(c2)CCN3C)CCC1
InChIInChI=1S/C16H21NO2/c1-17-9-6-13-10-12(4-5-14(13)17)11-16(7-3-8-16)15(18)19-2/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyHGWPVBLBSYBMSN-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.56
Rot. Bonds3

About methyl 1-[(1-methyl-2,3-dihydroindol-5-yl)methyl]cyclobutane-1-carboxylate

methyl 1-[(1-methyl-2,3-dihydroindol-5-yl)methyl]cyclobutane-1-carboxylate (PubChem CID 116997109) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is methyl 1-[(1-methyl-2,3-dihydroindol-5-yl)methyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1-methyl-2,3-dihydroindol-5-yl)methyl]cyclobutane-1-carboxylate
PubChem CID116997109
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Namemethyl 1-[(1-methyl-2,3-dihydroindol-5-yl)methyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(Cc2ccc3c(c2)CCN3C)CCC1
InChIInChI=1S/C16H21NO2/c1-17-9-6-13-10-12(4-5-14(13)17)11-16(7-3-8-16)15(18)19-2/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyHGWPVBLBSYBMSN-UHFFFAOYSA-N
XLogP2.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1-methyl-2,3-dihydroindol-5-yl)methyl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[(1-methyl-2,3-dihydroindol-5-yl)methyl]cyclobutane-1-carboxylate (CID 116997109) is methyl 1-[(1-methyl-2,3-dihydroindol-5-yl)methyl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[(1-methyl-2,3-dihydroindol-5-yl)methyl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[(1-methyl-2,3-dihydroindol-5-yl)methyl]cyclobutane-1-carboxylate is COC(=O)C1(Cc2ccc3c(c2)CCN3C)CCC1.
What is the InChIKey of methyl 1-[(1-methyl-2,3-dihydroindol-5-yl)methyl]cyclobutane-1-carboxylate?
The InChIKey is HGWPVBLBSYBMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-17-9-6-13-10-12(4-5-14(13)17)11-16(7-3-8-16)15(18)19-2/h4-5,10H,3,6-9,11H2,1-2H3.
What are the key properties of methyl 1-[(1-methyl-2,3-dihydroindol-5-yl)methyl]cyclobutane-1-carboxylate?
methyl 1-[(1-methyl-2,3-dihydroindol-5-yl)methyl]cyclobutane-1-carboxylate has a molecular weight of 259.35 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1-methyl-2,3-dihydroindol-5-yl)methyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 116997109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).