2-[2-(1,3-benzodioxol-5-yl)-5-bromo-1H-indol-3-yl]acetic acid

C17H12BrNO4 — CID 5126249

IUPAC2-[2-(1,3-benzodioxol-5-yl)-5-bromo-1H-indol-3-yl]acetic acid
SMILESO=C(O)Cc1c(-c2ccc3c(c2)OCO3)[nH]c2ccc(Br)cc12
InChIInChI=1S/C17H12BrNO4/c18-10-2-3-13-11(6-10)12(7-16(20)21)17(19-13)9-1-4-14-15(5-9)23-8-22-14/h1-6,19H,7-8H2,(H,20,21)
InChIKeyZHPMHKQPCGJSRQ-UHFFFAOYSA-N
MW374.19 g/mol
LogP3.95
Rot. Bonds3

About 2-[2-(1,3-benzodioxol-5-yl)-5-bromo-1H-indol-3-yl]acetic acid

2-[2-(1,3-benzodioxol-5-yl)-5-bromo-1H-indol-3-yl]acetic acid (PubChem CID 5126249) has the molecular formula C17H12BrNO4 and a molecular weight of 374.19 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)-5-bromo-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)-5-bromo-1H-indol-3-yl]acetic acid
PubChem CID5126249
Molecular FormulaC17H12BrNO4
Molecular Weight374.19 g/mol
Exact Mass372.99
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)-5-bromo-1H-indol-3-yl]acetic acid
SMILESO=C(O)Cc1c(-c2ccc3c(c2)OCO3)[nH]c2ccc(Br)cc12
InChIInChI=1S/C17H12BrNO4/c18-10-2-3-13-11(6-10)12(7-16(20)21)17(19-13)9-1-4-14-15(5-9)23-8-22-14/h1-6,19H,7-8H2,(H,20,21)
InChIKeyZHPMHKQPCGJSRQ-UHFFFAOYSA-N
XLogP3.95
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.19
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(1,3-benzodioxol-5-yl)-4,7-dimethyl-1H-indol-3-yl]acetic acid
CID 3924560
2-[5-bromo-2-(3-ethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 4017002
2-[3-(4-aminobutyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indol-5-yl]acetic acid
CID 3893333
2-[2-(3-bromophenyl)-5-iodo-1H-indol-3-yl]acetic acid
CID 4580222
2-[2-(3-bromophenyl)-1H-indol-3-yl]acetic acid
CID 3506906
2-[2-(4-bromophenyl)-5-butan-2-yl-1H-indol-3-yl]acetic acid
CID 3426446
2-[2-(3-bromophenyl)-5-methoxy-1H-indol-3-yl]acetic acid
CID 4037576
2-(6-bromo-2-oxo-1H-quinolin-4-yl)acetic acid
CID 83665751
4-[2-(1,3-benzodioxol-5-yl)-1H-indol-3-yl]butan-1-amine
CID 5008569
2-[5-bromo-2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3257517
2-[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]acetic acid
CID 91665266
2-[2-(4-chlorophenyl)-5-iodo-1H-indol-3-yl]acetic acid
CID 3994534

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-5-bromo-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-5-bromo-1H-indol-3-yl]acetic acid (CID 5126249) is 2-[2-(1,3-benzodioxol-5-yl)-5-bromo-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)-5-bromo-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)-5-bromo-1H-indol-3-yl]acetic acid is O=C(O)Cc1c(-c2ccc3c(c2)OCO3)[nH]c2ccc(Br)cc12.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)-5-bromo-1H-indol-3-yl]acetic acid?
The InChIKey is ZHPMHKQPCGJSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO4/c18-10-2-3-13-11(6-10)12(7-16(20)21)17(19-13)9-1-4-14-15(5-9)23-8-22-14/h1-6,19H,7-8H2,(H,20,21).
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)-5-bromo-1H-indol-3-yl]acetic acid?
2-[2-(1,3-benzodioxol-5-yl)-5-bromo-1H-indol-3-yl]acetic acid has a molecular weight of 374.19 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)-5-bromo-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 5126249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).