(2S)-1-(1H-indol-3-yl)-N,N-dimethyl-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine

C25H26N4O — CID 20744810

IUPAC(2S)-1-(1H-indol-3-yl)-N,N-dimethyl-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine
SMILESCN(C)[C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C25H26N4O/c1-29(2)22(14-21-16-28-25-6-4-3-5-24(21)25)18-30-23-13-20(15-27-17-23)8-7-19-9-11-26-12-10-19/h3-13,15-17,22,28H,14,18H2,1-2H3/b8-7+/t22-/m0/s1
InChIKeyWVWADKWOFBWBAW-DORXLWPQSA-N
MW398.51 g/mol
LogP4.68
Rot. Bonds8

About (2S)-1-(1H-indol-3-yl)-N,N-dimethyl-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine

(2S)-1-(1H-indol-3-yl)-N,N-dimethyl-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine (PubChem CID 20744810) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is (2S)-1-(1H-indol-3-yl)-N,N-dimethyl-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(1H-indol-3-yl)-N,N-dimethyl-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine
PubChem CID20744810
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name(2S)-1-(1H-indol-3-yl)-N,N-dimethyl-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine
SMILESCN(C)[C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C25H26N4O/c1-29(2)22(14-21-16-28-25-6-4-3-5-24(21)25)18-30-23-13-20(15-27-17-23)8-7-19-9-11-26-12-10-19/h3-13,15-17,22,28H,14,18H2,1-2H3/b8-7+/t22-/m0/s1
InChIKeyWVWADKWOFBWBAW-DORXLWPQSA-N
XLogP4.68
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1H-indol-3-yl)-N,N-dimethyl-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine?
The IUPAC name of (2S)-1-(1H-indol-3-yl)-N,N-dimethyl-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine (CID 20744810) is (2S)-1-(1H-indol-3-yl)-N,N-dimethyl-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine.
What is the SMILES notation for (2S)-1-(1H-indol-3-yl)-N,N-dimethyl-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine?
The canonical SMILES for (2S)-1-(1H-indol-3-yl)-N,N-dimethyl-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine is CN(C)[C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-1-(1H-indol-3-yl)-N,N-dimethyl-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine?
The InChIKey is WVWADKWOFBWBAW-DORXLWPQSA-N. The full InChI is InChI=1S/C25H26N4O/c1-29(2)22(14-21-16-28-25-6-4-3-5-24(21)25)18-30-23-13-20(15-27-17-23)8-7-19-9-11-26-12-10-19/h3-13,15-17,22,28H,14,18H2,1-2H3/b8-7+/t22-/m0/s1.
What are the key properties of (2S)-1-(1H-indol-3-yl)-N,N-dimethyl-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine?
(2S)-1-(1H-indol-3-yl)-N,N-dimethyl-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine has a molecular weight of 398.51 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1H-indol-3-yl)-N,N-dimethyl-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine is sourced from PubChem (CID 20744810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).