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

C24H23N3O5S — CID 139561619

IUPAC2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid
SMILESCS(=O)(=O)n1ccc2c(-c3ccnc(CN)c3)cc(COc3ccccc3CC(=O)O)cc21
InChIInChI=1S/C24H23N3O5S/c1-33(30,31)27-9-7-20-21(17-6-8-26-19(12-17)14-25)10-16(11-22(20)27)15-32-23-5-3-2-4-18(23)13-24(28)29/h2-12H,13-15,25H2,1H3,(H,28,29)
InChIKeyKDMXXPWVESHSHA-UHFFFAOYSA-N
MW465.53 g/mol
LogP3.18
Rot. Bonds8

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

2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid (PubChem CID 139561619) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid
PubChem CID139561619
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC Name2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid
SMILESCS(=O)(=O)n1ccc2c(-c3ccnc(CN)c3)cc(COc3ccccc3CC(=O)O)cc21
InChIInChI=1S/C24H23N3O5S/c1-33(30,31)27-9-7-20-21(17-6-8-26-19(12-17)14-25)10-16(11-22(20)27)15-32-23-5-3-2-4-18(23)13-24(28)29/h2-12H,13-15,25H2,1H3,(H,28,29)
InChIKeyKDMXXPWVESHSHA-UHFFFAOYSA-N
XLogP3.18
TPSA124.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.18
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-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid (CID 139561619) is 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid is CS(=O)(=O)n1ccc2c(-c3ccnc(CN)c3)cc(COc3ccccc3CC(=O)O)cc21.
What is the InChIKey of 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid?
The InChIKey is KDMXXPWVESHSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-33(30,31)27-9-7-20-21(17-6-8-26-19(12-17)14-25)10-16(11-22(20)27)15-32-23-5-3-2-4-18(23)13-24(28)29/h2-12H,13-15,25H2,1H3,(H,28,29).
What are the key properties of 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid?
2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid has a molecular weight of 465.53 g/mol, XLogP of 3.18, 8 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-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139561619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).