methyl N-[3-(cyanomethyl)-2-oxo-1,3-dihydroindol-5-yl]carbamate

C12H11N3O3 — CID 150207980

IUPACmethyl N-[3-(cyanomethyl)-2-oxo-1,3-dihydroindol-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)C(CC#N)C(=O)N2
InChIInChI=1S/C12H11N3O3/c1-18-12(17)14-7-2-3-10-9(6-7)8(4-5-13)11(16)15-10/h2-3,6,8H,4H2,1H3,(H,14,17)(H,15,16)
InChIKeyFQWKEGMRUDPMMP-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.81
Rot. Bonds2

About methyl N-[3-(cyanomethyl)-2-oxo-1,3-dihydroindol-5-yl]carbamate

methyl N-[3-(cyanomethyl)-2-oxo-1,3-dihydroindol-5-yl]carbamate (PubChem CID 150207980) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is methyl N-[3-(cyanomethyl)-2-oxo-1,3-dihydroindol-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-(cyanomethyl)-2-oxo-1,3-dihydroindol-5-yl]carbamate
PubChem CID150207980
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Namemethyl N-[3-(cyanomethyl)-2-oxo-1,3-dihydroindol-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)C(CC#N)C(=O)N2
InChIInChI=1S/C12H11N3O3/c1-18-12(17)14-7-2-3-10-9(6-7)8(4-5-13)11(16)15-10/h2-3,6,8H,4H2,1H3,(H,14,17)(H,15,16)
InChIKeyFQWKEGMRUDPMMP-UHFFFAOYSA-N
XLogP1.81
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-(cyanomethyl)-2-oxo-1,3-dihydroindol-5-yl]carbamate?
The IUPAC name of methyl N-[3-(cyanomethyl)-2-oxo-1,3-dihydroindol-5-yl]carbamate (CID 150207980) is methyl N-[3-(cyanomethyl)-2-oxo-1,3-dihydroindol-5-yl]carbamate.
What is the SMILES notation for methyl N-[3-(cyanomethyl)-2-oxo-1,3-dihydroindol-5-yl]carbamate?
The canonical SMILES for methyl N-[3-(cyanomethyl)-2-oxo-1,3-dihydroindol-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)C(CC#N)C(=O)N2.
What is the InChIKey of methyl N-[3-(cyanomethyl)-2-oxo-1,3-dihydroindol-5-yl]carbamate?
The InChIKey is FQWKEGMRUDPMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-18-12(17)14-7-2-3-10-9(6-7)8(4-5-13)11(16)15-10/h2-3,6,8H,4H2,1H3,(H,14,17)(H,15,16).
What are the key properties of methyl N-[3-(cyanomethyl)-2-oxo-1,3-dihydroindol-5-yl]carbamate?
methyl N-[3-(cyanomethyl)-2-oxo-1,3-dihydroindol-5-yl]carbamate has a molecular weight of 245.24 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-(cyanomethyl)-2-oxo-1,3-dihydroindol-5-yl]carbamate is sourced from PubChem (CID 150207980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).