methyl 4-bromo-6,7-dichloro-1H-indole-2-carboxylate

C10H6BrCl2NO2 — CID 135358374

IUPACmethyl 4-bromo-6,7-dichloro-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2c(Br)cc(Cl)c(Cl)c2[nH]1
InChIInChI=1S/C10H6BrCl2NO2/c1-16-10(15)7-2-4-5(11)3-6(12)8(13)9(4)14-7/h2-3,14H,1H3
InChIKeyOZOICTNRPPOYKY-UHFFFAOYSA-N
MW322.97 g/mol
LogP4.02
Rot. Bonds1

About methyl 4-bromo-6,7-dichloro-1H-indole-2-carboxylate

methyl 4-bromo-6,7-dichloro-1H-indole-2-carboxylate (PubChem CID 135358374) has the molecular formula C10H6BrCl2NO2 and a molecular weight of 322.97 g/mol. Its IUPAC name is methyl 4-bromo-6,7-dichloro-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-6,7-dichloro-1H-indole-2-carboxylate
PubChem CID135358374
Molecular FormulaC10H6BrCl2NO2
Molecular Weight322.97 g/mol
Exact Mass320.90
IUPAC Namemethyl 4-bromo-6,7-dichloro-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2c(Br)cc(Cl)c(Cl)c2[nH]1
InChIInChI=1S/C10H6BrCl2NO2/c1-16-10(15)7-2-4-5(11)3-6(12)8(13)9(4)14-7/h2-3,14H,1H3
InChIKeyOZOICTNRPPOYKY-UHFFFAOYSA-N
XLogP4.02
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.97
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl 6-chloro-1H-indole-2-carboxylate
CID 4715032
methyl 4,5-dichloro-1H-indole-2-carboxylate
CID 8027292
5-Bromo-7-chloro-1H-indole-2-carboxylic acid
CID 3292932
methyl 4-bromo-1H-indole-2-carboxylate
CID 4714973
4-bromo-7-chloro-1H-indole-2-carboxylic acid
CID 66159093
ethyl 4-bromo-6-chloro-1H-indole-2-carboxylate
CID 81592362
methyl 6-bromo-4-chloro-1H-indole-2-carboxylate
CID 116486704
ethyl 7-chloro-1H-indole-2-carboxylate
CID 13166917
4-bromo-6-chloro-1H-indole-2-carboxylic acid
CID 81592282
ethyl 4-bromo-5-chloro-1H-indole-2-carboxylate
CID 145944989
ethyl 6,7-dichloro-1H-indole-2-carboxylate
CID 4714991
Methyl 4-bromo-6-fluoro-1H-indole-2-carboxylate
CID 21867463

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-6,7-dichloro-1H-indole-2-carboxylate?
The IUPAC name of methyl 4-bromo-6,7-dichloro-1H-indole-2-carboxylate (CID 135358374) is methyl 4-bromo-6,7-dichloro-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-6,7-dichloro-1H-indole-2-carboxylate?
The canonical SMILES for methyl 4-bromo-6,7-dichloro-1H-indole-2-carboxylate is COC(=O)c1cc2c(Br)cc(Cl)c(Cl)c2[nH]1.
What is the InChIKey of methyl 4-bromo-6,7-dichloro-1H-indole-2-carboxylate?
The InChIKey is OZOICTNRPPOYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrCl2NO2/c1-16-10(15)7-2-4-5(11)3-6(12)8(13)9(4)14-7/h2-3,14H,1H3.
What are the key properties of methyl 4-bromo-6,7-dichloro-1H-indole-2-carboxylate?
methyl 4-bromo-6,7-dichloro-1H-indole-2-carboxylate has a molecular weight of 322.97 g/mol, XLogP of 4.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-6,7-dichloro-1H-indole-2-carboxylate is sourced from PubChem (CID 135358374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).