3-[(2S)-2-amino-3-({5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1-methyl-1H-indole

C24H24N4O — CID 20744797

IUPAC(2S)-1-(1-methylindol-3-yl)-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine
SMILESCN1C=C(C2=CC=CC=C21)C[C@@H](COC3=CN=CC(=C3)/C=C/C4=CC=NC=C4)N
InChIInChI=1S/C24H24N4O/c1-28-16-20(23-4-2-3-5-24(23)28)13-21(25)17-29-22-12-19(14-27-15-22)7-6-18-8-10-26-11-9-18/h2-12,14-16,21H,13,17,25H2,1H3/b7-6+/t21-/m0/s1
InChIKeyWSGRIPRDCJLYBR-BXKJMJEDSA-N
MW384.50 g/mol
LogP3.20
Rot. Bonds7

About 3-[(2S)-2-amino-3-({5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1-methyl-1H-indole

3-[(2S)-2-amino-3-({5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1-methyl-1H-indole (PubChem CID 20744797) has the molecular formula C24H24N4O and a molecular weight of 384.50 g/mol. Its IUPAC name is (2S)-1-(1-methylindol-3-yl)-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine.

Molecular Properties

Compound Name3-[(2S)-2-amino-3-({5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1-methyl-1H-indole
PubChem CID20744797
Molecular FormulaC24H24N4O
Molecular Weight384.50 g/mol
Exact Mass384.20
IUPAC Name(2S)-1-(1-methylindol-3-yl)-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine
SMILESCN1C=C(C2=CC=CC=C21)C[C@@H](COC3=CN=CC(=C3)/C=C/C4=CC=NC=C4)N
InChIInChI=1S/C24H24N4O/c1-28-16-20(23-4-2-3-5-24(23)28)13-21(25)17-29-22-12-19(14-27-15-22)7-6-18-8-10-26-11-9-18/h2-12,14-16,21H,13,17,25H2,1H3/b7-6+/t21-/m0/s1
InChIKeyWSGRIPRDCJLYBR-BXKJMJEDSA-N
XLogP3.20
TPSA66.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity521

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-amino-3-({5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1-methyl-1H-indole?
The IUPAC name of 3-[(2S)-2-amino-3-({5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1-methyl-1H-indole (CID 20744797) is (2S)-1-(1-methylindol-3-yl)-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine.
What is the SMILES notation for 3-[(2S)-2-amino-3-({5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1-methyl-1H-indole?
The canonical SMILES for 3-[(2S)-2-amino-3-({5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1-methyl-1H-indole is CN1C=C(C2=CC=CC=C21)C[C@@H](COC3=CN=CC(=C3)/C=C/C4=CC=NC=C4)N.
What is the InChIKey of 3-[(2S)-2-amino-3-({5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1-methyl-1H-indole?
The InChIKey is WSGRIPRDCJLYBR-BXKJMJEDSA-N. The full InChI is InChI=1S/C24H24N4O/c1-28-16-20(23-4-2-3-5-24(23)28)13-21(25)17-29-22-12-19(14-27-15-22)7-6-18-8-10-26-11-9-18/h2-12,14-16,21H,13,17,25H2,1H3/b7-6+/t21-/m0/s1.
What are the key properties of 3-[(2S)-2-amino-3-({5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1-methyl-1H-indole?
3-[(2S)-2-amino-3-({5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1-methyl-1H-indole has a molecular weight of 384.50 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-amino-3-({5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1-methyl-1H-indole is sourced from PubChem (CID 20744797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).