methyl 3-(4-bromo-6,7-dichloro-1H-indol-2-yl)propanoate

C12H10BrCl2NO2 — CID 170427451

IUPACmethyl 3-(4-bromo-6,7-dichloro-1H-indol-2-yl)propanoate
SMILESCOC(=O)CCc1cc2c(Br)cc(Cl)c(Cl)c2[nH]1
InChIInChI=1S/C12H10BrCl2NO2/c1-18-10(17)3-2-6-4-7-8(13)5-9(14)11(15)12(7)16-6/h4-5,16H,2-3H2,1H3
InChIKeyAKNDZXUQHHSDFX-UHFFFAOYSA-N
MW351.03 g/mol
LogP4.34
Rot. Bonds3

About methyl 3-(4-bromo-6,7-dichloro-1H-indol-2-yl)propanoate

methyl 3-(4-bromo-6,7-dichloro-1H-indol-2-yl)propanoate (PubChem CID 170427451) has the molecular formula C12H10BrCl2NO2 and a molecular weight of 351.03 g/mol. Its IUPAC name is methyl 3-(4-bromo-6,7-dichloro-1H-indol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromo-6,7-dichloro-1H-indol-2-yl)propanoate
PubChem CID170427451
Molecular FormulaC12H10BrCl2NO2
Molecular Weight351.03 g/mol
Exact Mass348.93
IUPAC Namemethyl 3-(4-bromo-6,7-dichloro-1H-indol-2-yl)propanoate
SMILESCOC(=O)CCc1cc2c(Br)cc(Cl)c(Cl)c2[nH]1
InChIInChI=1S/C12H10BrCl2NO2/c1-18-10(17)3-2-6-4-7-8(13)5-9(14)11(15)12(7)16-6/h4-5,16H,2-3H2,1H3
InChIKeyAKNDZXUQHHSDFX-UHFFFAOYSA-N
XLogP4.34
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.03
LogP ≤ 54.34
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

5-Bromo-7,8-dichloro-1-(2,2-difluoropropyl)-1,2,4,9-tetrahydrocarbazol-3-one
CID 171774860
3-(3-bromo-4,6-dichloro-1H-indol-2-yl)propanoic acid
CID 54049187
3-(5,6-dichloro-1H-indol-2-yl)propanoic acid
CID 54360036
8-(6,7-dichloro-1H-indol-2-yl)octanoic acid
CID 66912391
methyl 3-(4,5-dichloro-1H-indol-2-yl)propanoate
CID 68676188
methyl 3-(5,6-dichloro-1H-indol-2-yl)propanoate
CID 68677476
methyl 4-bromo-6,7-dichloro-1H-indole-2-carboxylate
CID 135358374
methyl 4-[5-bromo-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butanoate
CID 141055961
ethyl 5-bromo-7,8-dichloro-2,3-dihydro-1H-pyrrolo[1,2-a]indole-3-carboxylate
CID 170426679
ethyl 4-(6,7-dichloro-1H-indol-2-yl)butanoate
CID 170426714
methyl 3-(6,7-dichloro-3-iodo-1H-indol-2-yl)propanoate
CID 170426788
tert-butyl N-[(4-bromo-6,7-dichloro-1H-indol-2-yl)methyl]carbamate
CID 170427104

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromo-6,7-dichloro-1H-indol-2-yl)propanoate?
The IUPAC name of methyl 3-(4-bromo-6,7-dichloro-1H-indol-2-yl)propanoate (CID 170427451) is methyl 3-(4-bromo-6,7-dichloro-1H-indol-2-yl)propanoate.
What is the SMILES notation for methyl 3-(4-bromo-6,7-dichloro-1H-indol-2-yl)propanoate?
The canonical SMILES for methyl 3-(4-bromo-6,7-dichloro-1H-indol-2-yl)propanoate is COC(=O)CCc1cc2c(Br)cc(Cl)c(Cl)c2[nH]1.
What is the InChIKey of methyl 3-(4-bromo-6,7-dichloro-1H-indol-2-yl)propanoate?
The InChIKey is AKNDZXUQHHSDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrCl2NO2/c1-18-10(17)3-2-6-4-7-8(13)5-9(14)11(15)12(7)16-6/h4-5,16H,2-3H2,1H3.
What are the key properties of methyl 3-(4-bromo-6,7-dichloro-1H-indol-2-yl)propanoate?
methyl 3-(4-bromo-6,7-dichloro-1H-indol-2-yl)propanoate has a molecular weight of 351.03 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromo-6,7-dichloro-1H-indol-2-yl)propanoate is sourced from PubChem (CID 170427451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).