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

C25H25N3O3 — CID 139560758

IUPAC2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetic acid
SMILESCc1ccc(CC(=O)O)c(OCc2cc(-c3ccnc(CN)c3)c3ccn(C)c3c2)c1
InChIInChI=1S/C25H25N3O3/c1-16-3-4-19(13-25(29)30)24(9-16)31-15-17-10-22(18-5-7-27-20(12-18)14-26)21-6-8-28(2)23(21)11-17/h3-12H,13-15,26H2,1-2H3,(H,29,30)
InChIKeyXSHBOBBCKNIEPT-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.21
Rot. Bonds7

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

2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetic acid (PubChem CID 139560758) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetic acid
PubChem CID139560758
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetic acid
SMILESCc1ccc(CC(=O)O)c(OCc2cc(-c3ccnc(CN)c3)c3ccn(C)c3c2)c1
InChIInChI=1S/C25H25N3O3/c1-16-3-4-19(13-25(29)30)24(9-16)31-15-17-10-22(18-5-7-27-20(12-18)14-26)21-6-8-28(2)23(21)11-17/h3-12H,13-15,26H2,1-2H3,(H,29,30)
InChIKeyXSHBOBBCKNIEPT-UHFFFAOYSA-N
XLogP4.21
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetic acid (CID 139560758) is 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetic acid is Cc1ccc(CC(=O)O)c(OCc2cc(-c3ccnc(CN)c3)c3ccn(C)c3c2)c1.
What is the InChIKey of 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetic acid?
The InChIKey is XSHBOBBCKNIEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-16-3-4-19(13-25(29)30)24(9-16)31-15-17-10-22(18-5-7-27-20(12-18)14-26)21-6-8-28(2)23(21)11-17/h3-12H,13-15,26H2,1-2H3,(H,29,30).
What are the key properties of 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetic acid?
2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetic acid has a molecular weight of 415.49 g/mol, XLogP of 4.21, 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]-4-methylphenyl]acetic acid is sourced from PubChem (CID 139560758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).