methyl 4-bromo-1H-indole-2-carboxylate

C10H8BrNO2 — CID 4714973

IUPACmethyl 4-bromo-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2c(Br)cccc2[nH]1
InChIInChI=1S/C10H8BrNO2/c1-14-10(13)9-5-6-7(11)3-2-4-8(6)12-9/h2-5,12H,1H3
InChIKeyDTPOJMDJBBGYFK-UHFFFAOYSA-N
MW254.08 g/mol
LogP2.72
Rot. Bonds1

About methyl 4-bromo-1H-indole-2-carboxylate

methyl 4-bromo-1H-indole-2-carboxylate (PubChem CID 4714973) has the molecular formula C10H8BrNO2 and a molecular weight of 254.08 g/mol. Its IUPAC name is methyl 4-bromo-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-1H-indole-2-carboxylate
PubChem CID4714973
Molecular FormulaC10H8BrNO2
Molecular Weight254.08 g/mol
Exact Mass252.97
IUPAC Namemethyl 4-bromo-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2c(Br)cccc2[nH]1
InChIInChI=1S/C10H8BrNO2/c1-14-10(13)9-5-6-7(11)3-2-4-8(6)12-9/h2-5,12H,1H3
InChIKeyDTPOJMDJBBGYFK-UHFFFAOYSA-N
XLogP2.72
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.08
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-1H-indole-2-carboxylate?
The IUPAC name of methyl 4-bromo-1H-indole-2-carboxylate (CID 4714973) is methyl 4-bromo-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-1H-indole-2-carboxylate?
The canonical SMILES for methyl 4-bromo-1H-indole-2-carboxylate is COC(=O)c1cc2c(Br)cccc2[nH]1.
What is the InChIKey of methyl 4-bromo-1H-indole-2-carboxylate?
The InChIKey is DTPOJMDJBBGYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO2/c1-14-10(13)9-5-6-7(11)3-2-4-8(6)12-9/h2-5,12H,1H3.
What are the key properties of methyl 4-bromo-1H-indole-2-carboxylate?
methyl 4-bromo-1H-indole-2-carboxylate has a molecular weight of 254.08 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-1H-indole-2-carboxylate is sourced from PubChem (CID 4714973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).