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

C24H23N3O3 — CID 139561157

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid
SMILESCn1ccc2c(-c3ccnc(CN)c3)cc(COc3ccccc3CC(=O)O)cc21
InChIInChI=1S/C24H23N3O3/c1-27-9-7-20-21(17-6-8-26-19(12-17)14-25)10-16(11-22(20)27)15-30-23-5-3-2-4-18(23)13-24(28)29/h2-12H,13-15,25H2,1H3,(H,28,29)
InChIKeyGQGGXFCBEJEBRR-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.91
Rot. Bonds7

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

2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid (PubChem CID 139561157) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid
PubChem CID139561157
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid
SMILESCn1ccc2c(-c3ccnc(CN)c3)cc(COc3ccccc3CC(=O)O)cc21
InChIInChI=1S/C24H23N3O3/c1-27-9-7-20-21(17-6-8-26-19(12-17)14-25)10-16(11-22(20)27)15-30-23-5-3-2-4-18(23)13-24(28)29/h2-12H,13-15,25H2,1H3,(H,28,29)
InChIKeyGQGGXFCBEJEBRR-UHFFFAOYSA-N
XLogP3.91
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid (CID 139561157) is 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid is Cn1ccc2c(-c3ccnc(CN)c3)cc(COc3ccccc3CC(=O)O)cc21.
What is the InChIKey of 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid?
The InChIKey is GQGGXFCBEJEBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-27-9-7-20-21(17-6-8-26-19(12-17)14-25)10-16(11-22(20)27)15-30-23-5-3-2-4-18(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-methylindol-6-yl]methoxy]phenyl]acetic acid?
2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid has a molecular weight of 401.47 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139561157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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