benzyl 2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate

C17H17NO3 — CID 2776402

IUPACbenzyl 2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate
SMILESO=C(OCc1ccccc1)N1c2ccccc2CC1CO
InChIInChI=1S/C17H17NO3/c19-11-15-10-14-8-4-5-9-16(14)18(15)17(20)21-12-13-6-2-1-3-7-13/h1-9,15,19H,10-12H2
InChIKeyQSMOQTIGILELKY-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.75
Rot. Bonds3

About benzyl 2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate

benzyl 2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate (PubChem CID 2776402) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is benzyl 2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate
PubChem CID2776402
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Namebenzyl 2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate
SMILESO=C(OCc1ccccc1)N1c2ccccc2CC1CO
InChIInChI=1S/C17H17NO3/c19-11-15-10-14-8-4-5-9-16(14)18(15)17(20)21-12-13-6-2-1-3-7-13/h1-9,15,19H,10-12H2
InChIKeyQSMOQTIGILELKY-UHFFFAOYSA-N
XLogP2.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate?
The IUPAC name of benzyl 2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate (CID 2776402) is benzyl 2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for benzyl 2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for benzyl 2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate is O=C(OCc1ccccc1)N1c2ccccc2CC1CO.
What is the InChIKey of benzyl 2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate?
The InChIKey is QSMOQTIGILELKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c19-11-15-10-14-8-4-5-9-16(14)18(15)17(20)21-12-13-6-2-1-3-7-13/h1-9,15,19H,10-12H2.
What are the key properties of benzyl 2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate?
benzyl 2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate has a molecular weight of 283.33 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 benzyl 2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 2776402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).