2-[2-(4-bromophenyl)-5-butan-2-yl-1H-indol-3-yl]acetic acid

C20H20BrNO2 — CID 3426446

IUPAC2-[2-(4-bromophenyl)-5-butan-2-yl-1H-indol-3-yl]acetic acid
SMILESCCC(C)c1ccc2[nH]c(-c3ccc(Br)cc3)c(CC(=O)O)c2c1
InChIInChI=1S/C20H20BrNO2/c1-3-12(2)14-6-9-18-16(10-14)17(11-19(23)24)20(22-18)13-4-7-15(21)8-5-13/h4-10,12,22H,3,11H2,1-2H3,(H,23,24)
InChIKeyCZWDSYZFCLDSRH-UHFFFAOYSA-N
MW386.29 g/mol
LogP5.74
Rot. Bonds5

About 2-[2-(4-bromophenyl)-5-butan-2-yl-1H-indol-3-yl]acetic acid

2-[2-(4-bromophenyl)-5-butan-2-yl-1H-indol-3-yl]acetic acid (PubChem CID 3426446) has the molecular formula C20H20BrNO2 and a molecular weight of 386.29 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-5-butan-2-yl-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)-5-butan-2-yl-1H-indol-3-yl]acetic acid
PubChem CID3426446
Molecular FormulaC20H20BrNO2
Molecular Weight386.29 g/mol
Exact Mass385.07
IUPAC Name2-[2-(4-bromophenyl)-5-butan-2-yl-1H-indol-3-yl]acetic acid
SMILESCCC(C)c1ccc2[nH]c(-c3ccc(Br)cc3)c(CC(=O)O)c2c1
InChIInChI=1S/C20H20BrNO2/c1-3-12(2)14-6-9-18-16(10-14)17(11-19(23)24)20(22-18)13-4-7-15(21)8-5-13/h4-10,12,22H,3,11H2,1-2H3,(H,23,24)
InChIKeyCZWDSYZFCLDSRH-UHFFFAOYSA-N
XLogP5.74
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.29
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)-5-butan-2-yl-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[2-(4-bromophenyl)-5-butan-2-yl-1H-indol-3-yl]acetic acid (CID 3426446) is 2-[2-(4-bromophenyl)-5-butan-2-yl-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-bromophenyl)-5-butan-2-yl-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(4-bromophenyl)-5-butan-2-yl-1H-indol-3-yl]acetic acid is CCC(C)c1ccc2[nH]c(-c3ccc(Br)cc3)c(CC(=O)O)c2c1.
What is the InChIKey of 2-[2-(4-bromophenyl)-5-butan-2-yl-1H-indol-3-yl]acetic acid?
The InChIKey is CZWDSYZFCLDSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO2/c1-3-12(2)14-6-9-18-16(10-14)17(11-19(23)24)20(22-18)13-4-7-15(21)8-5-13/h4-10,12,22H,3,11H2,1-2H3,(H,23,24).
What are the key properties of 2-[2-(4-bromophenyl)-5-butan-2-yl-1H-indol-3-yl]acetic acid?
2-[2-(4-bromophenyl)-5-butan-2-yl-1H-indol-3-yl]acetic acid has a molecular weight of 386.29 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)-5-butan-2-yl-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 3426446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).