2-[6-fluoro-5-methoxy-1-[(5-methoxythiophen-2-yl)methyl]-2-methylindol-3-yl]acetic acid

C18H18FNO4S — CID 11516073

IUPAC2-[6-fluoro-5-methoxy-1-[(5-methoxythiophen-2-yl)methyl]-2-methylindol-3-yl]acetic acid
SMILESCOc1ccc(Cn2c(C)c(CC(=O)O)c3cc(OC)c(F)cc32)s1
InChIInChI=1S/C18H18FNO4S/c1-10-12(7-17(21)22)13-6-16(23-2)14(19)8-15(13)20(10)9-11-4-5-18(24-3)25-11/h4-6,8H,7,9H2,1-3H3,(H,21,22)
InChIKeyQIJLGKJSRMNDLP-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.84
Rot. Bonds6

About 2-[6-fluoro-5-methoxy-1-[(5-methoxythiophen-2-yl)methyl]-2-methylindol-3-yl]acetic acid

2-[6-fluoro-5-methoxy-1-[(5-methoxythiophen-2-yl)methyl]-2-methylindol-3-yl]acetic acid (PubChem CID 11516073) has the molecular formula C18H18FNO4S and a molecular weight of 363.41 g/mol. Its IUPAC name is 2-[6-fluoro-5-methoxy-1-[(5-methoxythiophen-2-yl)methyl]-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-5-methoxy-1-[(5-methoxythiophen-2-yl)methyl]-2-methylindol-3-yl]acetic acid
PubChem CID11516073
Molecular FormulaC18H18FNO4S
Molecular Weight363.41 g/mol
Exact Mass363.09
IUPAC Name2-[6-fluoro-5-methoxy-1-[(5-methoxythiophen-2-yl)methyl]-2-methylindol-3-yl]acetic acid
SMILESCOc1ccc(Cn2c(C)c(CC(=O)O)c3cc(OC)c(F)cc32)s1
InChIInChI=1S/C18H18FNO4S/c1-10-12(7-17(21)22)13-6-16(23-2)14(19)8-15(13)20(10)9-11-4-5-18(24-3)25-11/h4-6,8H,7,9H2,1-3H3,(H,21,22)
InChIKeyQIJLGKJSRMNDLP-UHFFFAOYSA-N
XLogP3.84
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-5-methoxy-1-[(5-methoxythiophen-2-yl)methyl]-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-5-methoxy-1-[(5-methoxythiophen-2-yl)methyl]-2-methylindol-3-yl]acetic acid (CID 11516073) is 2-[6-fluoro-5-methoxy-1-[(5-methoxythiophen-2-yl)methyl]-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-5-methoxy-1-[(5-methoxythiophen-2-yl)methyl]-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-5-methoxy-1-[(5-methoxythiophen-2-yl)methyl]-2-methylindol-3-yl]acetic acid is COc1ccc(Cn2c(C)c(CC(=O)O)c3cc(OC)c(F)cc32)s1.
What is the InChIKey of 2-[6-fluoro-5-methoxy-1-[(5-methoxythiophen-2-yl)methyl]-2-methylindol-3-yl]acetic acid?
The InChIKey is QIJLGKJSRMNDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4S/c1-10-12(7-17(21)22)13-6-16(23-2)14(19)8-15(13)20(10)9-11-4-5-18(24-3)25-11/h4-6,8H,7,9H2,1-3H3,(H,21,22).
What are the key properties of 2-[6-fluoro-5-methoxy-1-[(5-methoxythiophen-2-yl)methyl]-2-methylindol-3-yl]acetic acid?
2-[6-fluoro-5-methoxy-1-[(5-methoxythiophen-2-yl)methyl]-2-methylindol-3-yl]acetic acid has a molecular weight of 363.41 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-5-methoxy-1-[(5-methoxythiophen-2-yl)methyl]-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 11516073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).