2-[5-bromo-1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid

C18H16BrNO3 — CID 25106766

IUPAC2-[5-bromo-1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid
SMILESCOc1cccc(Cn2cc(CC(=O)O)c3cc(Br)ccc32)c1
InChIInChI=1S/C18H16BrNO3/c1-23-15-4-2-3-12(7-15)10-20-11-13(8-18(21)22)16-9-14(19)5-6-17(16)20/h2-7,9,11H,8,10H2,1H3,(H,21,22)
InChIKeyHPTCHZDQZCCIJV-UHFFFAOYSA-N
MW374.23 g/mol
LogP4.09
Rot. Bonds5

About 2-[5-bromo-1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid

2-[5-bromo-1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid (PubChem CID 25106766) has the molecular formula C18H16BrNO3 and a molecular weight of 374.23 g/mol. Its IUPAC name is 2-[5-bromo-1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid
PubChem CID25106766
Molecular FormulaC18H16BrNO3
Molecular Weight374.23 g/mol
Exact Mass373.03
IUPAC Name2-[5-bromo-1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid
SMILESCOc1cccc(Cn2cc(CC(=O)O)c3cc(Br)ccc32)c1
InChIInChI=1S/C18H16BrNO3/c1-23-15-4-2-3-12(7-15)10-20-11-13(8-18(21)22)16-9-14(19)5-6-17(16)20/h2-7,9,11H,8,10H2,1H3,(H,21,22)
InChIKeyHPTCHZDQZCCIJV-UHFFFAOYSA-N
XLogP4.09
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[5-bromo-1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid (CID 25106766) is 2-[5-bromo-1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-bromo-1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-bromo-1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid is COc1cccc(Cn2cc(CC(=O)O)c3cc(Br)ccc32)c1.
What is the InChIKey of 2-[5-bromo-1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid?
The InChIKey is HPTCHZDQZCCIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO3/c1-23-15-4-2-3-12(7-15)10-20-11-13(8-18(21)22)16-9-14(19)5-6-17(16)20/h2-7,9,11H,8,10H2,1H3,(H,21,22).
What are the key properties of 2-[5-bromo-1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid?
2-[5-bromo-1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid has a molecular weight of 374.23 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid is sourced from PubChem (CID 25106766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).