methyl 4-[5-bromo-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butanoate

C19H16BrCl2NO2 — CID 141055961

IUPACmethyl 4-[5-bromo-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butanoate
SMILESCOC(=O)CCCc1c(-c2ccc(Cl)c(Cl)c2)[nH]c2ccc(Br)cc12
InChIInChI=1S/C19H16BrCl2NO2/c1-25-18(24)4-2-3-13-14-10-12(20)6-8-17(14)23-19(13)11-5-7-15(21)16(22)9-11/h5-10,23H,2-4H2,1H3
InChIKeyIXVULYYWOKDWCY-UHFFFAOYSA-N
MW441.15 g/mol
LogP6.40
Rot. Bonds5

About methyl 4-[5-bromo-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butanoate

methyl 4-[5-bromo-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butanoate (PubChem CID 141055961) has the molecular formula C19H16BrCl2NO2 and a molecular weight of 441.15 g/mol. Its IUPAC name is methyl 4-[5-bromo-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[5-bromo-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butanoate
PubChem CID141055961
Molecular FormulaC19H16BrCl2NO2
Molecular Weight441.15 g/mol
Exact Mass438.97
IUPAC Namemethyl 4-[5-bromo-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butanoate
SMILESCOC(=O)CCCc1c(-c2ccc(Cl)c(Cl)c2)[nH]c2ccc(Br)cc12
InChIInChI=1S/C19H16BrCl2NO2/c1-25-18(24)4-2-3-13-14-10-12(20)6-8-17(14)23-19(13)11-5-7-15(21)16(22)9-11/h5-10,23H,2-4H2,1H3
InChIKeyIXVULYYWOKDWCY-UHFFFAOYSA-N
XLogP6.40
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.15
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze methyl 4-[5-bromo-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butanoate with MolForge

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Related Compounds

2-(6-bromo-8-chloro-1-propyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetic acid
CID 44410900
methyl (1S,5S,6R,8aS)-5-[(5-bromo-2-methyl-1H-indol-3-yl)methyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 76321558
methyl 4-[5-chloro-2-(3-chloro-4-fluorophenyl)-1H-indol-3-yl]butanoate
CID 18175125
methyl 4-[5-chloro-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butanoate
CID 18175137
methyl 4-[5-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]butanoate
CID 18175138
methyl 4-[5-chloro-2-(3,4-difluorophenyl)-1H-indol-3-yl]butanoate
CID 18175147
methyl 4-[5-chloro-2-(4-chloro-3-fluorophenyl)-1H-indol-3-yl]butanoate
CID 18175151
methyl 4-[5-chloro-2-(4-fluoro-3-methylphenyl)-1H-indol-3-yl]butanoate
CID 18175163
methyl 4-[5-bromo-2-(4-fluorophenyl)-1H-indol-3-yl]butanoate
CID 69903946
methyl 4-[5-chloro-2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butanoate
CID 70028130
methyl 4-[5-chloro-2-(4-fluoro-3,5-dimethylphenyl)-1H-indol-3-yl]butanoate
CID 70028650
methyl 2-(6-bromo-9H-carbazol-3-yl)acetate
CID 176175800

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-bromo-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butanoate?
The IUPAC name of methyl 4-[5-bromo-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butanoate (CID 141055961) is methyl 4-[5-bromo-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butanoate.
What is the SMILES notation for methyl 4-[5-bromo-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butanoate?
The canonical SMILES for methyl 4-[5-bromo-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butanoate is COC(=O)CCCc1c(-c2ccc(Cl)c(Cl)c2)[nH]c2ccc(Br)cc12.
What is the InChIKey of methyl 4-[5-bromo-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butanoate?
The InChIKey is IXVULYYWOKDWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrCl2NO2/c1-25-18(24)4-2-3-13-14-10-12(20)6-8-17(14)23-19(13)11-5-7-15(21)16(22)9-11/h5-10,23H,2-4H2,1H3.
What are the key properties of methyl 4-[5-bromo-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butanoate?
methyl 4-[5-bromo-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butanoate has a molecular weight of 441.15 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-bromo-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butanoate is sourced from PubChem (CID 141055961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).