2-chloroethyl 5-chloro-2-(2-chloroethoxycarbonyloxy)indole-1-carboxylate

C14H12Cl3NO5 — CID 67701648

IUPAC2-chloroethyl 5-chloro-2-(2-chloroethoxycarbonyloxy)indole-1-carboxylate
SMILESO=C(OCCCl)Oc1cc2cc(Cl)ccc2n1C(=O)OCCCl
InChIInChI=1S/C14H12Cl3NO5/c15-3-5-21-13(19)18-11-2-1-10(17)7-9(11)8-12(18)23-14(20)22-6-4-16/h1-2,7-8H,3-6H2
InChIKeyCSEYGNQIHQCWBF-UHFFFAOYSA-N
MW380.61 g/mol
LogP4.27
Rot. Bonds5

About 2-chloroethyl 5-chloro-2-(2-chloroethoxycarbonyloxy)indole-1-carboxylate

2-chloroethyl 5-chloro-2-(2-chloroethoxycarbonyloxy)indole-1-carboxylate (PubChem CID 67701648) has the molecular formula C14H12Cl3NO5 and a molecular weight of 380.61 g/mol. Its IUPAC name is 2-chloroethyl 5-chloro-2-(2-chloroethoxycarbonyloxy)indole-1-carboxylate.

Molecular Properties

Compound Name2-chloroethyl 5-chloro-2-(2-chloroethoxycarbonyloxy)indole-1-carboxylate
PubChem CID67701648
Molecular FormulaC14H12Cl3NO5
Molecular Weight380.61 g/mol
Exact Mass378.98
IUPAC Name2-chloroethyl 5-chloro-2-(2-chloroethoxycarbonyloxy)indole-1-carboxylate
SMILESO=C(OCCCl)Oc1cc2cc(Cl)ccc2n1C(=O)OCCCl
InChIInChI=1S/C14H12Cl3NO5/c15-3-5-21-13(19)18-11-2-1-10(17)7-9(11)8-12(18)23-14(20)22-6-4-16/h1-2,7-8H,3-6H2
InChIKeyCSEYGNQIHQCWBF-UHFFFAOYSA-N
XLogP4.27
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.61
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl 5-chloro-2-(2-chloroethoxycarbonyloxy)indole-1-carboxylate?
The IUPAC name of 2-chloroethyl 5-chloro-2-(2-chloroethoxycarbonyloxy)indole-1-carboxylate (CID 67701648) is 2-chloroethyl 5-chloro-2-(2-chloroethoxycarbonyloxy)indole-1-carboxylate.
What is the SMILES notation for 2-chloroethyl 5-chloro-2-(2-chloroethoxycarbonyloxy)indole-1-carboxylate?
The canonical SMILES for 2-chloroethyl 5-chloro-2-(2-chloroethoxycarbonyloxy)indole-1-carboxylate is O=C(OCCCl)Oc1cc2cc(Cl)ccc2n1C(=O)OCCCl.
What is the InChIKey of 2-chloroethyl 5-chloro-2-(2-chloroethoxycarbonyloxy)indole-1-carboxylate?
The InChIKey is CSEYGNQIHQCWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl3NO5/c15-3-5-21-13(19)18-11-2-1-10(17)7-9(11)8-12(18)23-14(20)22-6-4-16/h1-2,7-8H,3-6H2.
What are the key properties of 2-chloroethyl 5-chloro-2-(2-chloroethoxycarbonyloxy)indole-1-carboxylate?
2-chloroethyl 5-chloro-2-(2-chloroethoxycarbonyloxy)indole-1-carboxylate has a molecular weight of 380.61 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl 5-chloro-2-(2-chloroethoxycarbonyloxy)indole-1-carboxylate is sourced from PubChem (CID 67701648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).