methyl 5-bromo-3-(thiepan-4-yl)-1H-indole-7-carboxylate

C16H18BrNO2S — CID 59332706

IUPACmethyl 5-bromo-3-(thiepan-4-yl)-1H-indole-7-carboxylate
SMILESCOC(=O)c1cc(Br)cc2c(C3CCCSCC3)c[nH]c12
InChIInChI=1S/C16H18BrNO2S/c1-20-16(19)13-8-11(17)7-12-14(9-18-15(12)13)10-3-2-5-21-6-4-10/h7-10,18H,2-6H2,1H3
InChIKeyXMGZZFGANNWXPY-UHFFFAOYSA-N
MW368.30 g/mol
LogP4.72
Rot. Bonds2

About methyl 5-bromo-3-(thiepan-4-yl)-1H-indole-7-carboxylate

methyl 5-bromo-3-(thiepan-4-yl)-1H-indole-7-carboxylate (PubChem CID 59332706) has the molecular formula C16H18BrNO2S and a molecular weight of 368.30 g/mol. Its IUPAC name is methyl 5-bromo-3-(thiepan-4-yl)-1H-indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-3-(thiepan-4-yl)-1H-indole-7-carboxylate
PubChem CID59332706
Molecular FormulaC16H18BrNO2S
Molecular Weight368.30 g/mol
Exact Mass367.02
IUPAC Namemethyl 5-bromo-3-(thiepan-4-yl)-1H-indole-7-carboxylate
SMILESCOC(=O)c1cc(Br)cc2c(C3CCCSCC3)c[nH]c12
InChIInChI=1S/C16H18BrNO2S/c1-20-16(19)13-8-11(17)7-12-14(9-18-15(12)13)10-3-2-5-21-6-4-10/h7-10,18H,2-6H2,1H3
InChIKeyXMGZZFGANNWXPY-UHFFFAOYSA-N
XLogP4.72
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-3-(thiepan-4-yl)-1H-indole-7-carboxylate?
The IUPAC name of methyl 5-bromo-3-(thiepan-4-yl)-1H-indole-7-carboxylate (CID 59332706) is methyl 5-bromo-3-(thiepan-4-yl)-1H-indole-7-carboxylate.
What is the SMILES notation for methyl 5-bromo-3-(thiepan-4-yl)-1H-indole-7-carboxylate?
The canonical SMILES for methyl 5-bromo-3-(thiepan-4-yl)-1H-indole-7-carboxylate is COC(=O)c1cc(Br)cc2c(C3CCCSCC3)c[nH]c12.
What is the InChIKey of methyl 5-bromo-3-(thiepan-4-yl)-1H-indole-7-carboxylate?
The InChIKey is XMGZZFGANNWXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2S/c1-20-16(19)13-8-11(17)7-12-14(9-18-15(12)13)10-3-2-5-21-6-4-10/h7-10,18H,2-6H2,1H3.
What are the key properties of methyl 5-bromo-3-(thiepan-4-yl)-1H-indole-7-carboxylate?
methyl 5-bromo-3-(thiepan-4-yl)-1H-indole-7-carboxylate has a molecular weight of 368.30 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-3-(thiepan-4-yl)-1H-indole-7-carboxylate is sourced from PubChem (CID 59332706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).