methyl 2-chloro-3-cyano-1H-indole-7-carboxylate

C11H7ClN2O2 — CID 56605259

IUPACmethyl 2-chloro-3-cyano-1H-indole-7-carboxylate
SMILESCOC(=O)c1cccc2c(C#N)c(Cl)[nH]c12
InChIInChI=1S/C11H7ClN2O2/c1-16-11(15)7-4-2-3-6-8(5-13)10(12)14-9(6)7/h2-4,14H,1H3
InChIKeyVLUWOGUCOVJSDH-UHFFFAOYSA-N
MW234.64 g/mol
LogP2.48
Rot. Bonds1

About methyl 2-chloro-3-cyano-1H-indole-7-carboxylate

methyl 2-chloro-3-cyano-1H-indole-7-carboxylate (PubChem CID 56605259) has the molecular formula C11H7ClN2O2 and a molecular weight of 234.64 g/mol. Its IUPAC name is methyl 2-chloro-3-cyano-1H-indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-3-cyano-1H-indole-7-carboxylate
PubChem CID56605259
Molecular FormulaC11H7ClN2O2
Molecular Weight234.64 g/mol
Exact Mass234.02
IUPAC Namemethyl 2-chloro-3-cyano-1H-indole-7-carboxylate
SMILESCOC(=O)c1cccc2c(C#N)c(Cl)[nH]c12
InChIInChI=1S/C11H7ClN2O2/c1-16-11(15)7-4-2-3-6-8(5-13)10(12)14-9(6)7/h2-4,14H,1H3
InChIKeyVLUWOGUCOVJSDH-UHFFFAOYSA-N
XLogP2.48
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.64
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-amino-3-cyano-1H-indole-7-carboxylate
CID 156876787
methyl 3-chloro-2-cyanobenzoate
CID 55264601
methyl 2-cyano-3-ethylbenzoate
CID 129259589
methyl 3-iodo-2-methyl-4-oxo-1H-quinoline-8-carboxylate
CID 102537528
methyl 2-amino-3-cyano-1H-indole-4-carboxylate
CID 156877058
methyl 5-oxo-10H-benzo[b][1,8]naphthyridine-9-carboxylate
CID 10244019
9H-carbazole-1-carboxylic acid;methyl 9H-carbazole-1-carboxylate
CID 175444407
methyl 2-cyano-3-ethylsulfanylbenzoate
CID 91876242
methyl 3-(cyanomethyl)-1H-indole-7-carboxylate
CID 909098
methyl 3-bromo-4-chloro-2-cyanobenzoate
CID 130621239
methyl 5-cyano-8-methoxynaphthalene-1-carboxylate
CID 70552913
ethane;methyl 8-methyl-9-oxo-10H-acridine-4-carboxylate
CID 143617162

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-cyano-1H-indole-7-carboxylate?
The IUPAC name of methyl 2-chloro-3-cyano-1H-indole-7-carboxylate (CID 56605259) is methyl 2-chloro-3-cyano-1H-indole-7-carboxylate.
What is the SMILES notation for methyl 2-chloro-3-cyano-1H-indole-7-carboxylate?
The canonical SMILES for methyl 2-chloro-3-cyano-1H-indole-7-carboxylate is COC(=O)c1cccc2c(C#N)c(Cl)[nH]c12.
What is the InChIKey of methyl 2-chloro-3-cyano-1H-indole-7-carboxylate?
The InChIKey is VLUWOGUCOVJSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2O2/c1-16-11(15)7-4-2-3-6-8(5-13)10(12)14-9(6)7/h2-4,14H,1H3.
What are the key properties of methyl 2-chloro-3-cyano-1H-indole-7-carboxylate?
methyl 2-chloro-3-cyano-1H-indole-7-carboxylate has a molecular weight of 234.64 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-cyano-1H-indole-7-carboxylate is sourced from PubChem (CID 56605259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).