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

C18H16BrNO3 — CID 4017002

IUPAC2-[5-bromo-2-(3-ethoxyphenyl)-1H-indol-3-yl]acetic acid
SMILESCCOc1cccc(-c2[nH]c3ccc(Br)cc3c2CC(=O)O)c1
InChIInChI=1S/C18H16BrNO3/c1-2-23-13-5-3-4-11(8-13)18-15(10-17(21)22)14-9-12(19)6-7-16(14)20-18/h3-9,20H,2,10H2,1H3,(H,21,22)
InChIKeyTYBKMQOJTBKHCX-UHFFFAOYSA-N
MW374.23 g/mol
LogP4.62
Rot. Bonds5

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

2-[5-bromo-2-(3-ethoxyphenyl)-1H-indol-3-yl]acetic acid (PubChem CID 4017002) has the molecular formula C18H16BrNO3 and a molecular weight of 374.23 g/mol. Its IUPAC name is 2-[5-bromo-2-(3-ethoxyphenyl)-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-2-(3-ethoxyphenyl)-1H-indol-3-yl]acetic acid
PubChem CID4017002
Molecular FormulaC18H16BrNO3
Molecular Weight374.23 g/mol
Exact Mass373.03
IUPAC Name2-[5-bromo-2-(3-ethoxyphenyl)-1H-indol-3-yl]acetic acid
SMILESCCOc1cccc(-c2[nH]c3ccc(Br)cc3c2CC(=O)O)c1
InChIInChI=1S/C18H16BrNO3/c1-2-23-13-5-3-4-11(8-13)18-15(10-17(21)22)14-9-12(19)6-7-16(14)20-18/h3-9,20H,2,10H2,1H3,(H,21,22)
InChIKeyTYBKMQOJTBKHCX-UHFFFAOYSA-N
XLogP4.62
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(3-ethoxyphenyl)-5-iodo-1H-indol-3-yl]acetic acid
CID 3475473
2-[5-ethoxy-2-(4-phenylphenyl)-1H-indol-3-yl]acetic acid
CID 3916073
2-[2-(3-bromophenyl)-5-methoxy-1H-indol-3-yl]acetic acid
CID 4037576
2-[5-butoxy-2-(3-phenoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3948737
2-[2-(3,4-diethoxyphenyl)-5-ethoxy-1H-indol-3-yl]acetic acid
CID 3921291
2-[2-(3-ethoxyphenyl)-5,7-dimethyl-1H-indol-3-yl]acetic acid
CID 4306468
2-[2-(3-bromophenyl)-1H-indol-3-yl]acetic acid
CID 3506906
2-[2-(3-bromophenyl)-5-iodo-1H-indol-3-yl]acetic acid
CID 4580222
2-[2-(4-ethoxyphenyl)-5-methyl-1H-indol-3-yl]acetic acid
CID 3935848
2-(5-butoxy-2-phenyl-1H-indol-3-yl)acetic acid
CID 4991882
2-[4-chloro-2-(3-ethoxyphenyl)-7-methyl-1H-indol-3-yl]acetic acid
CID 3934205
2-[2-(5-bromo-2-ethoxyphenyl)-5-butoxy-1H-indol-3-yl]acetic acid
CID 4218766

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(3-ethoxyphenyl)-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[5-bromo-2-(3-ethoxyphenyl)-1H-indol-3-yl]acetic acid (CID 4017002) is 2-[5-bromo-2-(3-ethoxyphenyl)-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-bromo-2-(3-ethoxyphenyl)-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-bromo-2-(3-ethoxyphenyl)-1H-indol-3-yl]acetic acid is CCOc1cccc(-c2[nH]c3ccc(Br)cc3c2CC(=O)O)c1.
What is the InChIKey of 2-[5-bromo-2-(3-ethoxyphenyl)-1H-indol-3-yl]acetic acid?
The InChIKey is TYBKMQOJTBKHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO3/c1-2-23-13-5-3-4-11(8-13)18-15(10-17(21)22)14-9-12(19)6-7-16(14)20-18/h3-9,20H,2,10H2,1H3,(H,21,22).
What are the key properties of 2-[5-bromo-2-(3-ethoxyphenyl)-1H-indol-3-yl]acetic acid?
2-[5-bromo-2-(3-ethoxyphenyl)-1H-indol-3-yl]acetic acid has a molecular weight of 374.23 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(3-ethoxyphenyl)-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 4017002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).