benzyl 3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate

C18H19NO3 — CID 134836680

IUPACbenzyl 3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate
SMILESCC1(CO)CN(C(=O)OCc2ccccc2)c2ccccc21
InChIInChI=1S/C18H19NO3/c1-18(13-20)12-19(16-10-6-5-9-15(16)18)17(21)22-11-14-7-3-2-4-8-14/h2-10,20H,11-13H2,1H3
InChIKeyCPRIEUOLBHDOOL-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.09
Rot. Bonds3

About benzyl 3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate

benzyl 3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate (PubChem CID 134836680) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is benzyl 3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate
PubChem CID134836680
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Namebenzyl 3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate
SMILESCC1(CO)CN(C(=O)OCc2ccccc2)c2ccccc21
InChIInChI=1S/C18H19NO3/c1-18(13-20)12-19(16-10-6-5-9-15(16)18)17(21)22-11-14-7-3-2-4-8-14/h2-10,20H,11-13H2,1H3
InChIKeyCPRIEUOLBHDOOL-UHFFFAOYSA-N
XLogP3.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate?
The IUPAC name of benzyl 3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate (CID 134836680) is benzyl 3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate.
What is the SMILES notation for benzyl 3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate?
The canonical SMILES for benzyl 3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate is CC1(CO)CN(C(=O)OCc2ccccc2)c2ccccc21.
What is the InChIKey of benzyl 3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate?
The InChIKey is CPRIEUOLBHDOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-18(13-20)12-19(16-10-6-5-9-15(16)18)17(21)22-11-14-7-3-2-4-8-14/h2-10,20H,11-13H2,1H3.
What are the key properties of benzyl 3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate?
benzyl 3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate has a molecular weight of 297.35 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate is sourced from PubChem (CID 134836680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).