ethyl 5-bromo-1-[2-(2-methylpropoxy)-2-oxoethyl]indole-3-carboxylate

C17H20BrNO4 — CID 167491697

IUPACethyl 5-bromo-1-[2-(2-methylpropoxy)-2-oxoethyl]indole-3-carboxylate
SMILESCCOC(=O)c1cn(CC(=O)OCC(C)C)c2ccc(Br)cc12
InChIInChI=1S/C17H20BrNO4/c1-4-22-17(21)14-8-19(9-16(20)23-10-11(2)3)15-6-5-12(18)7-13(14)15/h5-8,11H,4,9-10H2,1-3H3
InChIKeyHMAASFMWBHJCAU-UHFFFAOYSA-N
MW382.25 g/mol
LogP3.78
Rot. Bonds6

About ethyl 5-bromo-1-[2-(2-methylpropoxy)-2-oxoethyl]indole-3-carboxylate

ethyl 5-bromo-1-[2-(2-methylpropoxy)-2-oxoethyl]indole-3-carboxylate (PubChem CID 167491697) has the molecular formula C17H20BrNO4 and a molecular weight of 382.25 g/mol. Its IUPAC name is ethyl 5-bromo-1-[2-(2-methylpropoxy)-2-oxoethyl]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-1-[2-(2-methylpropoxy)-2-oxoethyl]indole-3-carboxylate
PubChem CID167491697
Molecular FormulaC17H20BrNO4
Molecular Weight382.25 g/mol
Exact Mass381.06
IUPAC Nameethyl 5-bromo-1-[2-(2-methylpropoxy)-2-oxoethyl]indole-3-carboxylate
SMILESCCOC(=O)c1cn(CC(=O)OCC(C)C)c2ccc(Br)cc12
InChIInChI=1S/C17H20BrNO4/c1-4-22-17(21)14-8-19(9-16(20)23-10-11(2)3)15-6-5-12(18)7-13(14)15/h5-8,11H,4,9-10H2,1-3H3
InChIKeyHMAASFMWBHJCAU-UHFFFAOYSA-N
XLogP3.78
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methylpropyl 2-(5-bromo-3-cyanoindazol-1-yl)acetate
CID 130325086
ethyl 6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 94674276
2-(3-acetyl-5-bromoindol-1-yl)acetic acid
CID 83948120
methyl 1-(2-ethoxy-2-oxoethyl)indole-3-carboxylate
CID 654649
1-[5-bromo-1-(2-methylprop-2-enyl)indol-3-yl]ethanone
CID 117098702
methyl 5-bromo-1-(3-hydroxypropyl)indole-3-carboxylate
CID 83948124
ethyl 6-bromo-1-[(3-chlorophenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 94674290
2-methylpropyl 2-amino-4-bromobenzoate
CID 61277458
ethyl 5-bromo-2-(1-bromoethyl)benzoate
CID 174594973
1-O-ethyl 2-O-(2-methylpropyl) 4-bromo-5-methylbenzene-1,2-dicarboxylate
CID 69118928
methyl 2-[5-bromo-3-(3-hydroxypropyl)indol-1-yl]acetate
CID 83946726
ethyl 2-[3-[amino(hydroxy)methyl]-5-bromoindazol-1-yl]acetate
CID 130322770

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-1-[2-(2-methylpropoxy)-2-oxoethyl]indole-3-carboxylate?
The IUPAC name of ethyl 5-bromo-1-[2-(2-methylpropoxy)-2-oxoethyl]indole-3-carboxylate (CID 167491697) is ethyl 5-bromo-1-[2-(2-methylpropoxy)-2-oxoethyl]indole-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-1-[2-(2-methylpropoxy)-2-oxoethyl]indole-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-1-[2-(2-methylpropoxy)-2-oxoethyl]indole-3-carboxylate is CCOC(=O)c1cn(CC(=O)OCC(C)C)c2ccc(Br)cc12.
What is the InChIKey of ethyl 5-bromo-1-[2-(2-methylpropoxy)-2-oxoethyl]indole-3-carboxylate?
The InChIKey is HMAASFMWBHJCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO4/c1-4-22-17(21)14-8-19(9-16(20)23-10-11(2)3)15-6-5-12(18)7-13(14)15/h5-8,11H,4,9-10H2,1-3H3.
What are the key properties of ethyl 5-bromo-1-[2-(2-methylpropoxy)-2-oxoethyl]indole-3-carboxylate?
ethyl 5-bromo-1-[2-(2-methylpropoxy)-2-oxoethyl]indole-3-carboxylate has a molecular weight of 382.25 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-1-[2-(2-methylpropoxy)-2-oxoethyl]indole-3-carboxylate is sourced from PubChem (CID 167491697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).