1-O-tert-butyl 7-O-ethyl 5-bromo-3-(thian-4-yl)indole-1,7-dicarboxylate

C21H26BrNO4S — CID 59332611

IUPAC1-O-tert-butyl 7-O-ethyl 5-bromo-3-(thian-4-yl)indole-1,7-dicarboxylate
SMILESCCOC(=O)c1cc(Br)cc2c(C3CCSCC3)cn(C(=O)OC(C)(C)C)c12
InChIInChI=1S/C21H26BrNO4S/c1-5-26-19(24)16-11-14(22)10-15-17(13-6-8-28-9-7-13)12-23(18(15)16)20(25)27-21(2,3)4/h10-13H,5-9H2,1-4H3
InChIKeyBOZDFADEUZCRAG-UHFFFAOYSA-N
MW468.41 g/mol
LogP5.97
Rot. Bonds3

About 1-O-tert-butyl 7-O-ethyl 5-bromo-3-(thian-4-yl)indole-1,7-dicarboxylate

1-O-tert-butyl 7-O-ethyl 5-bromo-3-(thian-4-yl)indole-1,7-dicarboxylate (PubChem CID 59332611) has the molecular formula C21H26BrNO4S and a molecular weight of 468.41 g/mol. Its IUPAC name is 1-O-tert-butyl 7-O-ethyl 5-bromo-3-(thian-4-yl)indole-1,7-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 7-O-ethyl 5-bromo-3-(thian-4-yl)indole-1,7-dicarboxylate
PubChem CID59332611
Molecular FormulaC21H26BrNO4S
Molecular Weight468.41 g/mol
Exact Mass467.08
IUPAC Name1-O-tert-butyl 7-O-ethyl 5-bromo-3-(thian-4-yl)indole-1,7-dicarboxylate
SMILESCCOC(=O)c1cc(Br)cc2c(C3CCSCC3)cn(C(=O)OC(C)(C)C)c12
InChIInChI=1S/C21H26BrNO4S/c1-5-26-19(24)16-11-14(22)10-15-17(13-6-8-28-9-7-13)12-23(18(15)16)20(25)27-21(2,3)4/h10-13H,5-9H2,1-4H3
InChIKeyBOZDFADEUZCRAG-UHFFFAOYSA-N
XLogP5.97
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.41
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 7-O-ethyl 5-bromo-3-(thian-4-yl)indole-1,7-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 7-O-ethyl 5-bromo-3-(thian-4-yl)indole-1,7-dicarboxylate (CID 59332611) is 1-O-tert-butyl 7-O-ethyl 5-bromo-3-(thian-4-yl)indole-1,7-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 7-O-ethyl 5-bromo-3-(thian-4-yl)indole-1,7-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 7-O-ethyl 5-bromo-3-(thian-4-yl)indole-1,7-dicarboxylate is CCOC(=O)c1cc(Br)cc2c(C3CCSCC3)cn(C(=O)OC(C)(C)C)c12.
What is the InChIKey of 1-O-tert-butyl 7-O-ethyl 5-bromo-3-(thian-4-yl)indole-1,7-dicarboxylate?
The InChIKey is BOZDFADEUZCRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO4S/c1-5-26-19(24)16-11-14(22)10-15-17(13-6-8-28-9-7-13)12-23(18(15)16)20(25)27-21(2,3)4/h10-13H,5-9H2,1-4H3.
What are the key properties of 1-O-tert-butyl 7-O-ethyl 5-bromo-3-(thian-4-yl)indole-1,7-dicarboxylate?
1-O-tert-butyl 7-O-ethyl 5-bromo-3-(thian-4-yl)indole-1,7-dicarboxylate has a molecular weight of 468.41 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 7-O-ethyl 5-bromo-3-(thian-4-yl)indole-1,7-dicarboxylate is sourced from PubChem (CID 59332611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).