ethyl 4-chloro-1-methyl-6-(2-nitrophenoxy)indole-2-carboxylate

C18H15ClN2O5 — CID 21194137

IUPACethyl 4-chloro-1-methyl-6-(2-nitrophenoxy)indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(Cl)cc(Oc3ccccc3[N+](=O)[O-])cc2n1C
InChIInChI=1S/C18H15ClN2O5/c1-3-25-18(22)16-10-12-13(19)8-11(9-15(12)20(16)2)26-17-7-5-4-6-14(17)21(23)24/h4-10H,3H2,1-2H3
InChIKeyHZSGFLSUPHSVTP-UHFFFAOYSA-N
MW374.78 g/mol
LogP4.71
Rot. Bonds5

About ethyl 4-chloro-1-methyl-6-(2-nitrophenoxy)indole-2-carboxylate

ethyl 4-chloro-1-methyl-6-(2-nitrophenoxy)indole-2-carboxylate (PubChem CID 21194137) has the molecular formula C18H15ClN2O5 and a molecular weight of 374.78 g/mol. Its IUPAC name is ethyl 4-chloro-1-methyl-6-(2-nitrophenoxy)indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-1-methyl-6-(2-nitrophenoxy)indole-2-carboxylate
PubChem CID21194137
Molecular FormulaC18H15ClN2O5
Molecular Weight374.78 g/mol
Exact Mass374.07
IUPAC Nameethyl 4-chloro-1-methyl-6-(2-nitrophenoxy)indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(Cl)cc(Oc3ccccc3[N+](=O)[O-])cc2n1C
InChIInChI=1S/C18H15ClN2O5/c1-3-25-18(22)16-10-12-13(19)8-11(9-15(12)20(16)2)26-17-7-5-4-6-14(17)21(23)24/h4-10H,3H2,1-2H3
InChIKeyHZSGFLSUPHSVTP-UHFFFAOYSA-N
XLogP4.71
TPSA83.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-1-methyl-6-(2-nitrophenoxy)indole-2-carboxylate?
The IUPAC name of ethyl 4-chloro-1-methyl-6-(2-nitrophenoxy)indole-2-carboxylate (CID 21194137) is ethyl 4-chloro-1-methyl-6-(2-nitrophenoxy)indole-2-carboxylate.
What is the SMILES notation for ethyl 4-chloro-1-methyl-6-(2-nitrophenoxy)indole-2-carboxylate?
The canonical SMILES for ethyl 4-chloro-1-methyl-6-(2-nitrophenoxy)indole-2-carboxylate is CCOC(=O)c1cc2c(Cl)cc(Oc3ccccc3[N+](=O)[O-])cc2n1C.
What is the InChIKey of ethyl 4-chloro-1-methyl-6-(2-nitrophenoxy)indole-2-carboxylate?
The InChIKey is HZSGFLSUPHSVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O5/c1-3-25-18(22)16-10-12-13(19)8-11(9-15(12)20(16)2)26-17-7-5-4-6-14(17)21(23)24/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 4-chloro-1-methyl-6-(2-nitrophenoxy)indole-2-carboxylate?
ethyl 4-chloro-1-methyl-6-(2-nitrophenoxy)indole-2-carboxylate has a molecular weight of 374.78 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-1-methyl-6-(2-nitrophenoxy)indole-2-carboxylate is sourced from PubChem (CID 21194137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).