methyl N-[2-[2-[N-ethyl-C-(4-methylphenyl)carbonimidoyl]-1H-indol-3-yl]ethyl]carbamate

C22H25N3O2 — CID 155561183

IUPACmethyl N-[2-[2-[N-ethyl-C-(4-methylphenyl)carbonimidoyl]-1H-indol-3-yl]ethyl]carbamate
SMILESCC/N=C(\c1ccc(C)cc1)c1[nH]c2ccccc2c1CCNC(=O)OC
InChIInChI=1S/C22H25N3O2/c1-4-23-20(16-11-9-15(2)10-12-16)21-18(13-14-24-22(26)27-3)17-7-5-6-8-19(17)25-21/h5-12,25H,4,13-14H2,1-3H3,(H,24,26)/b23-20+
InChIKeyJZGOMINZLMTSNF-BSYVCWPDSA-N
MW363.46 g/mol
LogP4.23
Rot. Bonds6

About methyl N-[2-[2-[N-ethyl-C-(4-methylphenyl)carbonimidoyl]-1H-indol-3-yl]ethyl]carbamate

methyl N-[2-[2-[N-ethyl-C-(4-methylphenyl)carbonimidoyl]-1H-indol-3-yl]ethyl]carbamate (PubChem CID 155561183) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is methyl N-[2-[2-[N-ethyl-C-(4-methylphenyl)carbonimidoyl]-1H-indol-3-yl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[2-[N-ethyl-C-(4-methylphenyl)carbonimidoyl]-1H-indol-3-yl]ethyl]carbamate
PubChem CID155561183
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Namemethyl N-[2-[2-[N-ethyl-C-(4-methylphenyl)carbonimidoyl]-1H-indol-3-yl]ethyl]carbamate
SMILESCC/N=C(\c1ccc(C)cc1)c1[nH]c2ccccc2c1CCNC(=O)OC
InChIInChI=1S/C22H25N3O2/c1-4-23-20(16-11-9-15(2)10-12-16)21-18(13-14-24-22(26)27-3)17-7-5-6-8-19(17)25-21/h5-12,25H,4,13-14H2,1-3H3,(H,24,26)/b23-20+
InChIKeyJZGOMINZLMTSNF-BSYVCWPDSA-N
XLogP4.23
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[N-ethyl-C-(4-methylphenyl)carbonimidoyl]-1H-indol-3-yl]ethyl]carbamate?
The IUPAC name of methyl N-[2-[2-[N-ethyl-C-(4-methylphenyl)carbonimidoyl]-1H-indol-3-yl]ethyl]carbamate (CID 155561183) is methyl N-[2-[2-[N-ethyl-C-(4-methylphenyl)carbonimidoyl]-1H-indol-3-yl]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[2-[N-ethyl-C-(4-methylphenyl)carbonimidoyl]-1H-indol-3-yl]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[2-[N-ethyl-C-(4-methylphenyl)carbonimidoyl]-1H-indol-3-yl]ethyl]carbamate is CC/N=C(\c1ccc(C)cc1)c1[nH]c2ccccc2c1CCNC(=O)OC.
What is the InChIKey of methyl N-[2-[2-[N-ethyl-C-(4-methylphenyl)carbonimidoyl]-1H-indol-3-yl]ethyl]carbamate?
The InChIKey is JZGOMINZLMTSNF-BSYVCWPDSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-4-23-20(16-11-9-15(2)10-12-16)21-18(13-14-24-22(26)27-3)17-7-5-6-8-19(17)25-21/h5-12,25H,4,13-14H2,1-3H3,(H,24,26)/b23-20+.
What are the key properties of methyl N-[2-[2-[N-ethyl-C-(4-methylphenyl)carbonimidoyl]-1H-indol-3-yl]ethyl]carbamate?
methyl N-[2-[2-[N-ethyl-C-(4-methylphenyl)carbonimidoyl]-1H-indol-3-yl]ethyl]carbamate has a molecular weight of 363.46 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[2-[N-ethyl-C-(4-methylphenyl)carbonimidoyl]-1H-indol-3-yl]ethyl]carbamate is sourced from PubChem (CID 155561183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).