1-O-tert-butyl 2-O-ethyl 4-chloro-7-methylindole-1,2-dicarboxylate

C17H20ClNO4 — CID 129244554

IUPAC1-O-tert-butyl 2-O-ethyl 4-chloro-7-methylindole-1,2-dicarboxylate
SMILESCCOC(=O)c1cc2c(Cl)ccc(C)c2n1C(=O)OC(C)(C)C
InChIInChI=1S/C17H20ClNO4/c1-6-22-15(20)13-9-11-12(18)8-7-10(2)14(11)19(13)16(21)23-17(3,4)5/h7-9H,6H2,1-5H3
InChIKeyFZWOCBLOWBPOQE-UHFFFAOYSA-N
MW337.80 g/mol
LogP4.56
Rot. Bonds2

About 1-O-tert-butyl 2-O-ethyl 4-chloro-7-methylindole-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl 4-chloro-7-methylindole-1,2-dicarboxylate (PubChem CID 129244554) has the molecular formula C17H20ClNO4 and a molecular weight of 337.80 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 4-chloro-7-methylindole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl 4-chloro-7-methylindole-1,2-dicarboxylate
PubChem CID129244554
Molecular FormulaC17H20ClNO4
Molecular Weight337.80 g/mol
Exact Mass337.11
IUPAC Name1-O-tert-butyl 2-O-ethyl 4-chloro-7-methylindole-1,2-dicarboxylate
SMILESCCOC(=O)c1cc2c(Cl)ccc(C)c2n1C(=O)OC(C)(C)C
InChIInChI=1S/C17H20ClNO4/c1-6-22-15(20)13-9-11-12(18)8-7-10(2)14(11)19(13)16(21)23-17(3,4)5/h7-9H,6H2,1-5H3
InChIKeyFZWOCBLOWBPOQE-UHFFFAOYSA-N
XLogP4.56
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl 4-chloro-7-methylindole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl 4-chloro-7-methylindole-1,2-dicarboxylate (CID 129244554) is 1-O-tert-butyl 2-O-ethyl 4-chloro-7-methylindole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl 4-chloro-7-methylindole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl 4-chloro-7-methylindole-1,2-dicarboxylate is CCOC(=O)c1cc2c(Cl)ccc(C)c2n1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl 4-chloro-7-methylindole-1,2-dicarboxylate?
The InChIKey is FZWOCBLOWBPOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO4/c1-6-22-15(20)13-9-11-12(18)8-7-10(2)14(11)19(13)16(21)23-17(3,4)5/h7-9H,6H2,1-5H3.
What are the key properties of 1-O-tert-butyl 2-O-ethyl 4-chloro-7-methylindole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl 4-chloro-7-methylindole-1,2-dicarboxylate has a molecular weight of 337.80 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl 4-chloro-7-methylindole-1,2-dicarboxylate is sourced from PubChem (CID 129244554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).