(2S)-1-[(6-ethenyl-5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-amine

C27H24N4O — CID 23647571

IUPAC(2S)-1-[(6-ethenyl-5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-amine
SMILESC=Cc1ncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1ccc2cnccc2c1
InChIInChI=1S/C27H24N4O/c1-2-26-25(19-7-8-20-14-29-10-9-18(20)11-19)13-23(16-31-26)32-17-22(28)12-21-15-30-27-6-4-3-5-24(21)27/h2-11,13-16,22,30H,1,12,17,28H2/t22-/m0/s1
InChIKeyRHUOKRYZBHJUHU-QFIPXVFZSA-N
MW420.52 g/mol
LogP5.37
Rot. Bonds7

About (2S)-1-[(6-ethenyl-5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-amine

(2S)-1-[(6-ethenyl-5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-amine (PubChem CID 23647571) has the molecular formula C27H24N4O and a molecular weight of 420.52 g/mol. Its IUPAC name is (2S)-1-[(6-ethenyl-5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-amine.

Molecular Properties

Compound Name(2S)-1-[(6-ethenyl-5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-amine
PubChem CID23647571
Molecular FormulaC27H24N4O
Molecular Weight420.52 g/mol
Exact Mass420.20
IUPAC Name(2S)-1-[(6-ethenyl-5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-amine
SMILESC=Cc1ncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1ccc2cnccc2c1
InChIInChI=1S/C27H24N4O/c1-2-26-25(19-7-8-20-14-29-10-9-18(20)11-19)13-23(16-31-26)32-17-22(28)12-21-15-30-27-6-4-3-5-24(21)27/h2-11,13-16,22,30H,1,12,17,28H2/t22-/m0/s1
InChIKeyRHUOKRYZBHJUHU-QFIPXVFZSA-N
XLogP5.37
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.52
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(6-ethenyl-5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-amine with MolForge

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Related Compounds

A-443654
CID 10172943
9-Methoxy-5,11-Dimethyl-6H-Pyrido(4,3-B)Carbazole
CID 72512
5-(Benzyloxy)tryptamine
CID 89576
A-674563
CID 11314340
AL-37350A
CID 10331436
6-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-2-ethynylpyridin-3-yl}isoquinoline
CID 23647573
(1S)-2-(1H-Indol-3-YL)-1-[({5-[(E)-2-pyridin-4-ylvinyl]pyridin-3-YL}oxy)methyl]ethylamine
CID 6914613
(1S)-1-(1H-Indol-3-ylmethyl)-2-(2-pyridin-4-YL-[1,7]naphtyridin-5-yloxy)-ehylamine
CID 6914614
2-(3,7,8,9-Tetrahydro-pyrano[3,2-e]indol-1-yl)-ethylamine
CID 10353268
3-[(2S)-2-amino-3-[(5-{1H-pyrazolo[3,4-c]pyridin-5-yl}pyridin-3-yl)oxy]propyl]-1H-indole
CID 16040274
3-[(2S)-2-amino-3-[(5-{3-methyl-1H-pyrazolo[3,4-c]pyridin-5-yl}pyridin-3-yl)oxy]propyl]-1H-indole
CID 23647380
3-(9-Methoxy-5,11-dimethylpyrido(4,3-b)carbazol-6-yl)propan-1-amine
CID 425818

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(6-ethenyl-5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-amine?
The IUPAC name of (2S)-1-[(6-ethenyl-5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-amine (CID 23647571) is (2S)-1-[(6-ethenyl-5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-amine.
What is the SMILES notation for (2S)-1-[(6-ethenyl-5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-amine?
The canonical SMILES for (2S)-1-[(6-ethenyl-5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-amine is C=Cc1ncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1ccc2cnccc2c1.
What is the InChIKey of (2S)-1-[(6-ethenyl-5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-amine?
The InChIKey is RHUOKRYZBHJUHU-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H24N4O/c1-2-26-25(19-7-8-20-14-29-10-9-18(20)11-19)13-23(16-31-26)32-17-22(28)12-21-15-30-27-6-4-3-5-24(21)27/h2-11,13-16,22,30H,1,12,17,28H2/t22-/m0/s1.
What are the key properties of (2S)-1-[(6-ethenyl-5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-amine?
(2S)-1-[(6-ethenyl-5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-amine has a molecular weight of 420.52 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(6-ethenyl-5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-amine is sourced from PubChem (CID 23647571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).