methyl 3,5,6-tribromoindole-1-carboxylate

C10H6Br3NO2 — CID 125474469

IUPACmethyl 3,5,6-tribromoindole-1-carboxylate
SMILESCOC(=O)n1cc(Br)c2cc(Br)c(Br)cc21
InChIInChI=1S/C10H6Br3NO2/c1-16-10(15)14-4-8(13)5-2-6(11)7(12)3-9(5)14/h2-4H,1H3
InChIKeyBBNDVKFXXRTNLZ-UHFFFAOYSA-N
MW411.88 g/mol
LogP4.54
Rot. Bonds

About methyl 3,5,6-tribromoindole-1-carboxylate

methyl 3,5,6-tribromoindole-1-carboxylate (PubChem CID 125474469) has the molecular formula C10H6Br3NO2 and a molecular weight of 411.88 g/mol. Its IUPAC name is methyl 3,5,6-tribromoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,5,6-tribromoindole-1-carboxylate
PubChem CID125474469
Molecular FormulaC10H6Br3NO2
Molecular Weight411.88 g/mol
Exact Mass408.79
IUPAC Namemethyl 3,5,6-tribromoindole-1-carboxylate
SMILESCOC(=O)n1cc(Br)c2cc(Br)c(Br)cc21
InChIInChI=1S/C10H6Br3NO2/c1-16-10(15)14-4-8(13)5-2-6(11)7(12)3-9(5)14/h2-4H,1H3
InChIKeyBBNDVKFXXRTNLZ-UHFFFAOYSA-N
XLogP4.54
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.88
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-bromoindole-1-carboxylate
CID 82381716
ethyl 3-bromoindole-1-carboxylate
CID 67446481
2-(1-methoxycarbonylindol-3-yl)acetic acid
CID 58375530
methyl 3-(aminomethyl)indole-1-carboxylate
CID 155065457
tert-butyl 5-acetyloxy-3-bromoindole-1-carboxylate
CID 166107029
methyl 3-bromo-6-fluoro-1-methylindole-5-carboxylate
CID 137376226
methyl 3-(cyanomethyl)indole-1-carboxylate
CID 611773
N-(2-bromophenyl)-2-(1-methoxyindol-3-yl)acetamide
CID 141490301
3-bromoindole-1,6-dicarboxylic acid
CID 22477276
tert-butyl 6-bromo-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate
CID 163231154
3-bromo-5-[(2-methylpropan-2-yl)oxycarbonyl]indole-1-carboxylic acid
CID 90817925
(S)-(6-bromo-1H-indol-3-yl)-(6-bromo-1-methoxycarbonylindol-3-yl)-methoxymethanesulfonic acid
CID 163038085

Frequently Asked Questions

What is the IUPAC name of methyl 3,5,6-tribromoindole-1-carboxylate?
The IUPAC name of methyl 3,5,6-tribromoindole-1-carboxylate (CID 125474469) is methyl 3,5,6-tribromoindole-1-carboxylate.
What is the SMILES notation for methyl 3,5,6-tribromoindole-1-carboxylate?
The canonical SMILES for methyl 3,5,6-tribromoindole-1-carboxylate is COC(=O)n1cc(Br)c2cc(Br)c(Br)cc21.
What is the InChIKey of methyl 3,5,6-tribromoindole-1-carboxylate?
The InChIKey is BBNDVKFXXRTNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Br3NO2/c1-16-10(15)14-4-8(13)5-2-6(11)7(12)3-9(5)14/h2-4H,1H3.
What are the key properties of methyl 3,5,6-tribromoindole-1-carboxylate?
methyl 3,5,6-tribromoindole-1-carboxylate has a molecular weight of 411.88 g/mol, XLogP of 4.54, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5,6-tribromoindole-1-carboxylate is sourced from PubChem (CID 125474469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).