ethyl 6-chloro-3-(cyanomethyl)-5-methyl-1H-indole-2-carboxylate

C14H13ClN2O2 — CID 70203807

IUPACethyl 6-chloro-3-(cyanomethyl)-5-methyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)c(C)cc2c1CC#N
InChIInChI=1S/C14H13ClN2O2/c1-3-19-14(18)13-9(4-5-16)10-6-8(2)11(15)7-12(10)17-13/h6-7,17H,3-4H2,1-2H3
InChIKeyDGVIJIJCHWBAKQ-UHFFFAOYSA-N
MW276.72 g/mol
LogP3.37
Rot. Bonds3

About ethyl 6-chloro-3-(cyanomethyl)-5-methyl-1H-indole-2-carboxylate

ethyl 6-chloro-3-(cyanomethyl)-5-methyl-1H-indole-2-carboxylate (PubChem CID 70203807) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is ethyl 6-chloro-3-(cyanomethyl)-5-methyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-3-(cyanomethyl)-5-methyl-1H-indole-2-carboxylate
PubChem CID70203807
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC Nameethyl 6-chloro-3-(cyanomethyl)-5-methyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)c(C)cc2c1CC#N
InChIInChI=1S/C14H13ClN2O2/c1-3-19-14(18)13-9(4-5-16)10-6-8(2)11(15)7-12(10)17-13/h6-7,17H,3-4H2,1-2H3
InChIKeyDGVIJIJCHWBAKQ-UHFFFAOYSA-N
XLogP3.37
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-chloro-2-cyano-4-methylbenzoate
CID 134651034
2-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)acetonitrile
CID 82496487
2-(6,7-dichloro-2-methyl-4-oxo-1H-quinolin-3-yl)acetonitrile
CID 82247017
ethyl 3-ethyl-5-fluoro-1H-indole-2-carboxylate
CID 18986264
6-chloro-3-(5,5-difluoro-4-oxopentyl)-5-methyl-1H-indole-2-carboxamide
CID 162193317
ethyl 3,4-dichloro-1H-pyrrole-2-carboxylate
CID 130007030
ethyl 5-chloro-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole-2-carboxylate
CID 44597205
ethyl 3-[(dimethylamino)methyl]-5-methyl-1H-indole-2-carboxylate
CID 938498
ethyl 8-chloro-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-7-carboxylate
CID 12823093
ethyl 6-chloro-3-propanoyl-1H-indole-2-carboxylate
CID 122192007
ethyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-cyanophenyl)methoxy]-1H-indole-2-carboxylate
CID 70099059
ethyl 3-benzyl-5-bromo-1H-indole-2-carboxylate
CID 69486311

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-3-(cyanomethyl)-5-methyl-1H-indole-2-carboxylate?
The IUPAC name of ethyl 6-chloro-3-(cyanomethyl)-5-methyl-1H-indole-2-carboxylate (CID 70203807) is ethyl 6-chloro-3-(cyanomethyl)-5-methyl-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 6-chloro-3-(cyanomethyl)-5-methyl-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-3-(cyanomethyl)-5-methyl-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cc(Cl)c(C)cc2c1CC#N.
What is the InChIKey of ethyl 6-chloro-3-(cyanomethyl)-5-methyl-1H-indole-2-carboxylate?
The InChIKey is DGVIJIJCHWBAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c1-3-19-14(18)13-9(4-5-16)10-6-8(2)11(15)7-12(10)17-13/h6-7,17H,3-4H2,1-2H3.
What are the key properties of ethyl 6-chloro-3-(cyanomethyl)-5-methyl-1H-indole-2-carboxylate?
ethyl 6-chloro-3-(cyanomethyl)-5-methyl-1H-indole-2-carboxylate has a molecular weight of 276.72 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-3-(cyanomethyl)-5-methyl-1H-indole-2-carboxylate is sourced from PubChem (CID 70203807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).