2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid

C26H24FN3O5S — CID 139561747

IUPAC2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid
SMILESNCc1nccc(-c2cc(COc3ccccc3CC(=O)O)cc3c2ccn3S(=O)(=O)C2CC2)c1F
InChIInChI=1S/C26H24FN3O5S/c27-26-20(7-9-29-22(26)14-28)21-11-16(15-35-24-4-2-1-3-17(24)13-25(31)32)12-23-19(21)8-10-30(23)36(33,34)18-5-6-18/h1-4,7-12,18H,5-6,13-15,28H2,(H,31,32)
InChIKeyUTLQVSLFAAJUGH-UHFFFAOYSA-N
MW509.56 g/mol
LogP3.85
Rot. Bonds9

About 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid

2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid (PubChem CID 139561747) has the molecular formula C26H24FN3O5S and a molecular weight of 509.56 g/mol. Its IUPAC name is 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid
PubChem CID139561747
Molecular FormulaC26H24FN3O5S
Molecular Weight509.56 g/mol
Exact Mass509.14
IUPAC Name2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid
SMILESNCc1nccc(-c2cc(COc3ccccc3CC(=O)O)cc3c2ccn3S(=O)(=O)C2CC2)c1F
InChIInChI=1S/C26H24FN3O5S/c27-26-20(7-9-29-22(26)14-28)21-11-16(15-35-24-4-2-1-3-17(24)13-25(31)32)12-23-19(21)8-10-30(23)36(33,34)18-5-6-18/h1-4,7-12,18H,5-6,13-15,28H2,(H,31,32)
InChIKeyUTLQVSLFAAJUGH-UHFFFAOYSA-N
XLogP3.85
TPSA124.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid (CID 139561747) is 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid is NCc1nccc(-c2cc(COc3ccccc3CC(=O)O)cc3c2ccn3S(=O)(=O)C2CC2)c1F.
What is the InChIKey of 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid?
The InChIKey is UTLQVSLFAAJUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O5S/c27-26-20(7-9-29-22(26)14-28)21-11-16(15-35-24-4-2-1-3-17(24)13-25(31)32)12-23-19(21)8-10-30(23)36(33,34)18-5-6-18/h1-4,7-12,18H,5-6,13-15,28H2,(H,31,32).
What are the key properties of 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid?
2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid has a molecular weight of 509.56 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139561747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).