ethyl 2-butyl-6,7-dichloro-5-cyano-1H-indole-4-carboxylate

C16H16Cl2N2O2 — CID 101457773

IUPACethyl 2-butyl-6,7-dichloro-5-cyano-1H-indole-4-carboxylate
SMILESCCCCc1cc2c(C(=O)OCC)c(C#N)c(Cl)c(Cl)c2[nH]1
InChIInChI=1S/C16H16Cl2N2O2/c1-3-5-6-9-7-10-12(16(21)22-4-2)11(8-19)13(17)14(18)15(10)20-9/h7,20H,3-6H2,1-2H3
InChIKeyWMGBDABZLIWFNO-UHFFFAOYSA-N
MW339.22 g/mol
LogP4.87
Rot. Bonds5

About ethyl 2-butyl-6,7-dichloro-5-cyano-1H-indole-4-carboxylate

ethyl 2-butyl-6,7-dichloro-5-cyano-1H-indole-4-carboxylate (PubChem CID 101457773) has the molecular formula C16H16Cl2N2O2 and a molecular weight of 339.22 g/mol. Its IUPAC name is ethyl 2-butyl-6,7-dichloro-5-cyano-1H-indole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-butyl-6,7-dichloro-5-cyano-1H-indole-4-carboxylate
PubChem CID101457773
Molecular FormulaC16H16Cl2N2O2
Molecular Weight339.22 g/mol
Exact Mass338.06
IUPAC Nameethyl 2-butyl-6,7-dichloro-5-cyano-1H-indole-4-carboxylate
SMILESCCCCc1cc2c(C(=O)OCC)c(C#N)c(Cl)c(Cl)c2[nH]1
InChIInChI=1S/C16H16Cl2N2O2/c1-3-5-6-9-7-10-12(16(21)22-4-2)11(8-19)13(17)14(18)15(10)20-9/h7,20H,3-6H2,1-2H3
InChIKeyWMGBDABZLIWFNO-UHFFFAOYSA-N
XLogP4.87
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-butyl-6,7-dichloro-4-methylsulfanyl-1H-indole-5-carbonitrile
CID 101457767
ethyl 3-cyano-2-oxo-6-pentyl-1H-pyridine-4-carboxylate
CID 165460318
ethyl 4-cyano-2,6-dimethylbenzoate
CID 134614514
ethyl 4-cyano-2,6-diethylbenzoate
CID 134614516
ethyl 5-cyano-4-methyl-6-sulfanylidene-1H-pyridine-2-carboxylate
CID 825243
ethyl 5-chloro-2-cyano-3-sulfanylbenzoate
CID 134650984
ethyl 5-cyano-6-methyl-2-propyl-4-sulfanylidene-1H-pyridine-3-carboxylate
CID 70354883
ethyl 5-amino-2-chloro-4-cyanothiophene-3-carboxylate
CID 171935299
ethyl 2,4-dichloro-6-cyanobenzoate
CID 134650108
ethyl 3-chloro-2-cyano-6-(hydroxymethyl)benzoate
CID 134650951
ethyl 6-(aminomethyl)-3-chloro-2-cyanobenzoate
CID 134650182
ethyl 2-chloro-3-cyano-6-ethylbenzoate
CID 134650863

Frequently Asked Questions

What is the IUPAC name of ethyl 2-butyl-6,7-dichloro-5-cyano-1H-indole-4-carboxylate?
The IUPAC name of ethyl 2-butyl-6,7-dichloro-5-cyano-1H-indole-4-carboxylate (CID 101457773) is ethyl 2-butyl-6,7-dichloro-5-cyano-1H-indole-4-carboxylate.
What is the SMILES notation for ethyl 2-butyl-6,7-dichloro-5-cyano-1H-indole-4-carboxylate?
The canonical SMILES for ethyl 2-butyl-6,7-dichloro-5-cyano-1H-indole-4-carboxylate is CCCCc1cc2c(C(=O)OCC)c(C#N)c(Cl)c(Cl)c2[nH]1.
What is the InChIKey of ethyl 2-butyl-6,7-dichloro-5-cyano-1H-indole-4-carboxylate?
The InChIKey is WMGBDABZLIWFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2O2/c1-3-5-6-9-7-10-12(16(21)22-4-2)11(8-19)13(17)14(18)15(10)20-9/h7,20H,3-6H2,1-2H3.
What are the key properties of ethyl 2-butyl-6,7-dichloro-5-cyano-1H-indole-4-carboxylate?
ethyl 2-butyl-6,7-dichloro-5-cyano-1H-indole-4-carboxylate has a molecular weight of 339.22 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butyl-6,7-dichloro-5-cyano-1H-indole-4-carboxylate is sourced from PubChem (CID 101457773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).