(2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine

C24H24N4O2 — CID 23646987

IUPAC(2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine
SMILESCOc1cc(/C=C/c2cncc(OC[C@@H](N)Cc3c[nH]c4ccccc34)c2)ccn1
InChIInChI=1S/C24H24N4O2/c1-29-24-11-17(8-9-27-24)6-7-18-10-21(15-26-13-18)30-16-20(25)12-19-14-28-23-5-3-2-4-22(19)23/h2-11,13-15,20,28H,12,16,25H2,1H3/b7-6+/t20-/m0/s1
InChIKeyBQAKNRDEPAZDKP-YJJPMGAVSA-N
MW400.48 g/mol
LogP4.09
Rot. Bonds8

About (2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine

(2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine (PubChem CID 23646987) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is (2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine
PubChem CID23646987
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name(2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine
SMILESCOc1cc(/C=C/c2cncc(OC[C@@H](N)Cc3c[nH]c4ccccc34)c2)ccn1
InChIInChI=1S/C24H24N4O2/c1-29-24-11-17(8-9-27-24)6-7-18-10-21(15-26-13-18)30-16-20(25)12-19-14-28-23-5-3-2-4-22(19)23/h2-11,13-15,20,28H,12,16,25H2,1H3/b7-6+/t20-/m0/s1
InChIKeyBQAKNRDEPAZDKP-YJJPMGAVSA-N
XLogP4.09
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

O-Methylbufotenine
CID 1832
5-Methoxytryptamine
CID 1833
Idalopirdine
CID 21071390
5-Methoxy-N,N-Diisopropyltryptamine
CID 151182
5-Methoxy 3-(1,2,3,6-tetrahydro-4-pyridinyl)1H indole
CID 108029
Indoxyl acetate
CID 11841
5-Methoxy-N,N-dimethyl-1H-indole-3-methanamine
CID 27965
5-(Benzyloxy)tryptamine
CID 89576
5-MeO-DALT
CID 50878551
A-443654
CID 10172943
5-Methoxy-N-Methyltryptamine
CID 16184
5-Methoxy-N,N-dipropyl-1H-indole-3-ethanamine
CID 14011047

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine?
The IUPAC name of (2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine (CID 23646987) is (2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine.
What is the SMILES notation for (2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine?
The canonical SMILES for (2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine is COc1cc(/C=C/c2cncc(OC[C@@H](N)Cc3c[nH]c4ccccc34)c2)ccn1.
What is the InChIKey of (2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine?
The InChIKey is BQAKNRDEPAZDKP-YJJPMGAVSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-29-24-11-17(8-9-27-24)6-7-18-10-21(15-26-13-18)30-16-20(25)12-19-14-28-23-5-3-2-4-22(19)23/h2-11,13-15,20,28H,12,16,25H2,1H3/b7-6+/t20-/m0/s1.
What are the key properties of (2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine?
(2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine has a molecular weight of 400.48 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine is sourced from PubChem (CID 23646987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).