ethyl 3-chloro-1-[4-(nitrosomethyl)phenyl]indole-2-carboxylate

C18H15ClN2O3 — CID 123210492

IUPACethyl 3-chloro-1-[4-(nitrosomethyl)phenyl]indole-2-carboxylate
SMILESCCOC(=O)c1c(Cl)c2ccccc2n1-c1ccc(CN=O)cc1
InChIInChI=1S/C18H15ClN2O3/c1-2-24-18(22)17-16(19)14-5-3-4-6-15(14)21(17)13-9-7-12(8-10-13)11-20-23/h3-10H,2,11H2,1H3
InChIKeyLTUVWKZCEAITNN-UHFFFAOYSA-N
MW342.78 g/mol
LogP4.73
Rot. Bonds5

About ethyl 3-chloro-1-[4-(nitrosomethyl)phenyl]indole-2-carboxylate

ethyl 3-chloro-1-[4-(nitrosomethyl)phenyl]indole-2-carboxylate (PubChem CID 123210492) has the molecular formula C18H15ClN2O3 and a molecular weight of 342.78 g/mol. Its IUPAC name is ethyl 3-chloro-1-[4-(nitrosomethyl)phenyl]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-chloro-1-[4-(nitrosomethyl)phenyl]indole-2-carboxylate
PubChem CID123210492
Molecular FormulaC18H15ClN2O3
Molecular Weight342.78 g/mol
Exact Mass342.08
IUPAC Nameethyl 3-chloro-1-[4-(nitrosomethyl)phenyl]indole-2-carboxylate
SMILESCCOC(=O)c1c(Cl)c2ccccc2n1-c1ccc(CN=O)cc1
InChIInChI=1S/C18H15ClN2O3/c1-2-24-18(22)17-16(19)14-5-3-4-6-15(14)21(17)13-9-7-12(8-10-13)11-20-23/h3-10H,2,11H2,1H3
InChIKeyLTUVWKZCEAITNN-UHFFFAOYSA-N
XLogP4.73
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-1-[4-(nitrosomethyl)phenyl]indole-2-carboxylate?
The IUPAC name of ethyl 3-chloro-1-[4-(nitrosomethyl)phenyl]indole-2-carboxylate (CID 123210492) is ethyl 3-chloro-1-[4-(nitrosomethyl)phenyl]indole-2-carboxylate.
What is the SMILES notation for ethyl 3-chloro-1-[4-(nitrosomethyl)phenyl]indole-2-carboxylate?
The canonical SMILES for ethyl 3-chloro-1-[4-(nitrosomethyl)phenyl]indole-2-carboxylate is CCOC(=O)c1c(Cl)c2ccccc2n1-c1ccc(CN=O)cc1.
What is the InChIKey of ethyl 3-chloro-1-[4-(nitrosomethyl)phenyl]indole-2-carboxylate?
The InChIKey is LTUVWKZCEAITNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O3/c1-2-24-18(22)17-16(19)14-5-3-4-6-15(14)21(17)13-9-7-12(8-10-13)11-20-23/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 3-chloro-1-[4-(nitrosomethyl)phenyl]indole-2-carboxylate?
ethyl 3-chloro-1-[4-(nitrosomethyl)phenyl]indole-2-carboxylate has a molecular weight of 342.78 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-1-[4-(nitrosomethyl)phenyl]indole-2-carboxylate is sourced from PubChem (CID 123210492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).