methyl 3-bromoindole-1-carboxylate

C10H8BrNO2 — CID 82381716

IUPACmethyl 3-bromoindole-1-carboxylate
SMILESCOC(=O)n1cc(Br)c2ccccc21
InChIInChI=1S/C10H8BrNO2/c1-14-10(13)12-6-8(11)7-4-2-3-5-9(7)12/h2-6H,1H3
InChIKeyCAJBDLMFQMDNKE-UHFFFAOYSA-N
MW254.08 g/mol
LogP3.02
Rot. Bonds

About methyl 3-bromoindole-1-carboxylate

methyl 3-bromoindole-1-carboxylate (PubChem CID 82381716) has the molecular formula C10H8BrNO2 and a molecular weight of 254.08 g/mol. Its IUPAC name is methyl 3-bromoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromoindole-1-carboxylate
PubChem CID82381716
Molecular FormulaC10H8BrNO2
Molecular Weight254.08 g/mol
Exact Mass252.97
IUPAC Namemethyl 3-bromoindole-1-carboxylate
SMILESCOC(=O)n1cc(Br)c2ccccc21
InChIInChI=1S/C10H8BrNO2/c1-14-10(13)12-6-8(11)7-4-2-3-5-9(7)12/h2-6H,1H3
InChIKeyCAJBDLMFQMDNKE-UHFFFAOYSA-N
XLogP3.02
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.08
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-bromoindole-1-carboxylate
CID 67446481
methyl 3,5,6-tribromoindole-1-carboxylate
CID 125474469
2-(1-methoxycarbonylindol-3-yl)acetic acid
CID 58375530
methyl 3-(aminomethyl)indole-1-carboxylate
CID 155065457
methyl 3-(cyanomethyl)indole-1-carboxylate
CID 611773
N-(2-bromophenyl)-2-(1-methoxyindol-3-yl)acetamide
CID 141490301
3-bromo-1-methylindole
CID 13357736
dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanedioate
CID 102052220
methyl 1-(3-bromofuran-2-carbonyl)indole-3-carboxylate
CID 43917217
1-(3-bromoindol-1-yl)-3,3-dimethylbutan-2-one
CID 55119966
methyl 1-[2-(4-bromophenoxy)acetyl]indole-3-carboxylate
CID 1370349
methyl 3-(3-cyclopentyl-1-methoxy-1-oxopropan-2-yl)indole-1-carboxylate
CID 90182347

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromoindole-1-carboxylate?
The IUPAC name of methyl 3-bromoindole-1-carboxylate (CID 82381716) is methyl 3-bromoindole-1-carboxylate.
What is the SMILES notation for methyl 3-bromoindole-1-carboxylate?
The canonical SMILES for methyl 3-bromoindole-1-carboxylate is COC(=O)n1cc(Br)c2ccccc21.
What is the InChIKey of methyl 3-bromoindole-1-carboxylate?
The InChIKey is CAJBDLMFQMDNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO2/c1-14-10(13)12-6-8(11)7-4-2-3-5-9(7)12/h2-6H,1H3.
What are the key properties of methyl 3-bromoindole-1-carboxylate?
methyl 3-bromoindole-1-carboxylate has a molecular weight of 254.08 g/mol, XLogP of 3.02, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromoindole-1-carboxylate is sourced from PubChem (CID 82381716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).