5-O-tert-butyl 2-O-ethyl 6-chloro-1-ethylindole-2,5-dicarboxylate

C18H22ClNO4 — CID 90013497

IUPAC5-O-tert-butyl 2-O-ethyl 6-chloro-1-ethylindole-2,5-dicarboxylate
SMILESCCOC(=O)c1cc2cc(C(=O)OC(C)(C)C)c(Cl)cc2n1CC
InChIInChI=1S/C18H22ClNO4/c1-6-20-14-10-13(19)12(16(21)24-18(3,4)5)8-11(14)9-15(20)17(22)23-7-2/h8-10H,6-7H2,1-5H3
InChIKeyFKDLYEHRCBZEBV-UHFFFAOYSA-N
MW351.83 g/mol
LogP4.45
Rot. Bonds4

About 5-O-tert-butyl 2-O-ethyl 6-chloro-1-ethylindole-2,5-dicarboxylate

5-O-tert-butyl 2-O-ethyl 6-chloro-1-ethylindole-2,5-dicarboxylate (PubChem CID 90013497) has the molecular formula C18H22ClNO4 and a molecular weight of 351.83 g/mol. Its IUPAC name is 5-O-tert-butyl 2-O-ethyl 6-chloro-1-ethylindole-2,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 2-O-ethyl 6-chloro-1-ethylindole-2,5-dicarboxylate
PubChem CID90013497
Molecular FormulaC18H22ClNO4
Molecular Weight351.83 g/mol
Exact Mass351.12
IUPAC Name5-O-tert-butyl 2-O-ethyl 6-chloro-1-ethylindole-2,5-dicarboxylate
SMILESCCOC(=O)c1cc2cc(C(=O)OC(C)(C)C)c(Cl)cc2n1CC
InChIInChI=1S/C18H22ClNO4/c1-6-20-14-10-13(19)12(16(21)24-18(3,4)5)8-11(14)9-15(20)17(22)23-7-2/h8-10H,6-7H2,1-5H3
InChIKeyFKDLYEHRCBZEBV-UHFFFAOYSA-N
XLogP4.45
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-chloronaphthalene-2-carboxylate
CID 133063668
2-O-tert-butyl 1-O-ethyl 5-chloroindole-1,2-dicarboxylate
CID 68508263
ethyl 6-ethylthieno[2,3-b]pyrrole-5-carboxylate
CID 118918143
ethyl 3-chloronaphthalene-2-carboxylate
CID 90487598
2-O-tert-butyl 1-O-ethyl 4,5-dibromobenzene-1,2-dicarboxylate
CID 23502195
1-O-tert-butyl 2-O-ethyl 6-chloro-5-methylpyrrolo[2,3-b]pyridine-1,2-dicarboxylate
CID 73013562
ethyl 2-chloro-4,5-dimethylbenzoate
CID 82550536
ethyl 7-bromo-5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-2-carboxylate
CID 90036901
ethyl 2-chloro-4,5-dihydroxybenzoate
CID 54196354
ethyl 1-ethyl-4-oxoquinoline-2-carboxylate
CID 13223148
ethyl 1-[(3,4-dichlorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylate
CID 22310857
ethyl 6,7-dimethyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-2-carboxylate
CID 170610188

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 2-O-ethyl 6-chloro-1-ethylindole-2,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 2-O-ethyl 6-chloro-1-ethylindole-2,5-dicarboxylate (CID 90013497) is 5-O-tert-butyl 2-O-ethyl 6-chloro-1-ethylindole-2,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 2-O-ethyl 6-chloro-1-ethylindole-2,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 2-O-ethyl 6-chloro-1-ethylindole-2,5-dicarboxylate is CCOC(=O)c1cc2cc(C(=O)OC(C)(C)C)c(Cl)cc2n1CC.
What is the InChIKey of 5-O-tert-butyl 2-O-ethyl 6-chloro-1-ethylindole-2,5-dicarboxylate?
The InChIKey is FKDLYEHRCBZEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO4/c1-6-20-14-10-13(19)12(16(21)24-18(3,4)5)8-11(14)9-15(20)17(22)23-7-2/h8-10H,6-7H2,1-5H3.
What are the key properties of 5-O-tert-butyl 2-O-ethyl 6-chloro-1-ethylindole-2,5-dicarboxylate?
5-O-tert-butyl 2-O-ethyl 6-chloro-1-ethylindole-2,5-dicarboxylate has a molecular weight of 351.83 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 2-O-ethyl 6-chloro-1-ethylindole-2,5-dicarboxylate is sourced from PubChem (CID 90013497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).