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

C26H25N3O5S — CID 139561447

IUPAC2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid
SMILESNCc1cc(-c2cc(COc3ccccc3CC(=O)O)cc3c2ccn3S(=O)(=O)C2CC2)ccn1
InChIInChI=1S/C26H25N3O5S/c27-15-20-13-18(7-9-28-20)23-11-17(16-34-25-4-2-1-3-19(25)14-26(30)31)12-24-22(23)8-10-29(24)35(32,33)21-5-6-21/h1-4,7-13,21H,5-6,14-16,27H2,(H,30,31)
InChIKeyDVCFVPRXNCCRBB-UHFFFAOYSA-N
MW491.57 g/mol
LogP3.71
Rot. Bonds9

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

2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid (PubChem CID 139561447) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid
PubChem CID139561447
Molecular FormulaC26H25N3O5S
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC Name2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid
SMILESNCc1cc(-c2cc(COc3ccccc3CC(=O)O)cc3c2ccn3S(=O)(=O)C2CC2)ccn1
InChIInChI=1S/C26H25N3O5S/c27-15-20-13-18(7-9-28-20)23-11-17(16-34-25-4-2-1-3-19(25)14-26(30)31)12-24-22(23)8-10-29(24)35(32,33)21-5-6-21/h1-4,7-13,21H,5-6,14-16,27H2,(H,30,31)
InChIKeyDVCFVPRXNCCRBB-UHFFFAOYSA-N
XLogP3.71
TPSA124.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.71
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)-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid (CID 139561447) is 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid is NCc1cc(-c2cc(COc3ccccc3CC(=O)O)cc3c2ccn3S(=O)(=O)C2CC2)ccn1.
What is the InChIKey of 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid?
The InChIKey is DVCFVPRXNCCRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S/c27-15-20-13-18(7-9-28-20)23-11-17(16-34-25-4-2-1-3-19(25)14-26(30)31)12-24-22(23)8-10-29(24)35(32,33)21-5-6-21/h1-4,7-13,21H,5-6,14-16,27H2,(H,30,31).
What are the key properties of 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid?
2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid has a molecular weight of 491.57 g/mol, XLogP of 3.71, 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)-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139561447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).