2-[1-[2-(dimethylamino)ethenyl]-5-fluoro-2-methoxycarbonyl-3-methyl-2H-indol-3-yl]acetic acid

C17H21FN2O4 — CID 70083639

IUPAC2-[1-[2-(dimethylamino)ethenyl]-5-fluoro-2-methoxycarbonyl-3-methyl-2H-indol-3-yl]acetic acid
SMILESCOC(=O)C1N(C=CN(C)C)c2ccc(F)cc2C1(C)CC(=O)O
InChIInChI=1S/C17H21FN2O4/c1-17(10-14(21)22)12-9-11(18)5-6-13(12)20(8-7-19(2)3)15(17)16(23)24-4/h5-9,15H,10H2,1-4H3,(H,21,22)
InChIKeyOEZHXGCTWTZCAL-UHFFFAOYSA-N
MW336.36 g/mol
LogP1.95
Rot. Bonds5

About 2-[1-[2-(dimethylamino)ethenyl]-5-fluoro-2-methoxycarbonyl-3-methyl-2H-indol-3-yl]acetic acid

2-[1-[2-(dimethylamino)ethenyl]-5-fluoro-2-methoxycarbonyl-3-methyl-2H-indol-3-yl]acetic acid (PubChem CID 70083639) has the molecular formula C17H21FN2O4 and a molecular weight of 336.36 g/mol. Its IUPAC name is 2-[1-[2-(dimethylamino)ethenyl]-5-fluoro-2-methoxycarbonyl-3-methyl-2H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(dimethylamino)ethenyl]-5-fluoro-2-methoxycarbonyl-3-methyl-2H-indol-3-yl]acetic acid
PubChem CID70083639
Molecular FormulaC17H21FN2O4
Molecular Weight336.36 g/mol
Exact Mass336.15
IUPAC Name2-[1-[2-(dimethylamino)ethenyl]-5-fluoro-2-methoxycarbonyl-3-methyl-2H-indol-3-yl]acetic acid
SMILESCOC(=O)C1N(C=CN(C)C)c2ccc(F)cc2C1(C)CC(=O)O
InChIInChI=1S/C17H21FN2O4/c1-17(10-14(21)22)12-9-11(18)5-6-13(12)20(8-7-19(2)3)15(17)16(23)24-4/h5-9,15H,10H2,1-4H3,(H,21,22)
InChIKeyOEZHXGCTWTZCAL-UHFFFAOYSA-N
XLogP1.95
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(dimethylamino)ethenyl]-5-fluoro-2-methoxycarbonyl-3-methyl-2H-indol-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-(dimethylamino)ethenyl]-5-fluoro-2-methoxycarbonyl-3-methyl-2H-indol-3-yl]acetic acid (CID 70083639) is 2-[1-[2-(dimethylamino)ethenyl]-5-fluoro-2-methoxycarbonyl-3-methyl-2H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(dimethylamino)ethenyl]-5-fluoro-2-methoxycarbonyl-3-methyl-2H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(dimethylamino)ethenyl]-5-fluoro-2-methoxycarbonyl-3-methyl-2H-indol-3-yl]acetic acid is COC(=O)C1N(C=CN(C)C)c2ccc(F)cc2C1(C)CC(=O)O.
What is the InChIKey of 2-[1-[2-(dimethylamino)ethenyl]-5-fluoro-2-methoxycarbonyl-3-methyl-2H-indol-3-yl]acetic acid?
The InChIKey is OEZHXGCTWTZCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O4/c1-17(10-14(21)22)12-9-11(18)5-6-13(12)20(8-7-19(2)3)15(17)16(23)24-4/h5-9,15H,10H2,1-4H3,(H,21,22).
What are the key properties of 2-[1-[2-(dimethylamino)ethenyl]-5-fluoro-2-methoxycarbonyl-3-methyl-2H-indol-3-yl]acetic acid?
2-[1-[2-(dimethylamino)ethenyl]-5-fluoro-2-methoxycarbonyl-3-methyl-2H-indol-3-yl]acetic acid has a molecular weight of 336.36 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(dimethylamino)ethenyl]-5-fluoro-2-methoxycarbonyl-3-methyl-2H-indol-3-yl]acetic acid is sourced from PubChem (CID 70083639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).