4-(3-bromo-1H-indol-6-yl)butanoic acid

C12H12BrNO2 — CID 115006422

IUPAC4-(3-bromo-1H-indol-6-yl)butanoic acid
SMILESO=C(O)CCCc1ccc2c(Br)c[nH]c2c1
InChIInChI=1S/C12H12BrNO2/c13-10-7-14-11-6-8(4-5-9(10)11)2-1-3-12(15)16/h4-7,14H,1-3H2,(H,15,16)
InChIKeySJDQRARGRPGRDW-UHFFFAOYSA-N
MW282.14 g/mol
LogP3.34
Rot. Bonds4

About 4-(3-bromo-1H-indol-6-yl)butanoic acid

4-(3-bromo-1H-indol-6-yl)butanoic acid (PubChem CID 115006422) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is 4-(3-bromo-1H-indol-6-yl)butanoic acid.

Molecular Properties

Compound Name4-(3-bromo-1H-indol-6-yl)butanoic acid
PubChem CID115006422
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name4-(3-bromo-1H-indol-6-yl)butanoic acid
SMILESO=C(O)CCCc1ccc2c(Br)c[nH]c2c1
InChIInChI=1S/C12H12BrNO2/c13-10-7-14-11-6-8(4-5-9(10)11)2-1-3-12(15)16/h4-7,14H,1-3H2,(H,15,16)
InChIKeySJDQRARGRPGRDW-UHFFFAOYSA-N
XLogP3.34
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

3-(3-methyl-1H-indol-6-yl)propanoic acid
CID 117205078
4-(4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)butanoic acid
CID 50940550
disodium;hydride;4-(1H-indol-3-yl)butanoic acid
CID 174726095
1-[(3-bromo-1H-indol-6-yl)methyl]cyclopropan-1-ol
CID 117419095
6-bromo-1H-indol-3-ol;octanoic acid
CID 174613949
3-bromo-6-butyl-1H-quinolin-4-one
CID 114759349
1-(3-bromo-1H-indol-6-yl)ethanone
CID 83897897
6-(3-bromo-4-methoxyphenyl)hexanoic acid
CID 43446926
4-[4-(4-bromophenyl)phenyl]butanoic acid
CID 21437969
13-(3-hydroxy-4-methylphenyl)-10-oxotridecanoic acid
CID 158929956
6-(4-fluorophenyl)hexanoic acid
CID 14739735
5-(5-bromo-1H-indol-3-yl)-5-oxopentanoic acid
CID 43329853

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-1H-indol-6-yl)butanoic acid?
The IUPAC name of 4-(3-bromo-1H-indol-6-yl)butanoic acid (CID 115006422) is 4-(3-bromo-1H-indol-6-yl)butanoic acid.
What is the SMILES notation for 4-(3-bromo-1H-indol-6-yl)butanoic acid?
The canonical SMILES for 4-(3-bromo-1H-indol-6-yl)butanoic acid is O=C(O)CCCc1ccc2c(Br)c[nH]c2c1.
What is the InChIKey of 4-(3-bromo-1H-indol-6-yl)butanoic acid?
The InChIKey is SJDQRARGRPGRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c13-10-7-14-11-6-8(4-5-9(10)11)2-1-3-12(15)16/h4-7,14H,1-3H2,(H,15,16).
What are the key properties of 4-(3-bromo-1H-indol-6-yl)butanoic acid?
4-(3-bromo-1H-indol-6-yl)butanoic acid has a molecular weight of 282.14 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-1H-indol-6-yl)butanoic acid is sourced from PubChem (CID 115006422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).