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

C31H27N5O — CID 23646995

IUPAC(2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-(2-indol-1-yl-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine
SMILESN[C@H](COc1cncc(/C=C/c2ccnc(-n3ccc4ccccc43)c2)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C31H27N5O/c32-26(17-25-19-35-29-7-3-2-6-28(25)29)21-37-27-15-23(18-33-20-27)10-9-22-11-13-34-31(16-22)36-14-12-24-5-1-4-8-30(24)36/h1-16,18-20,26,35H,17,21,32H2/b10-9+/t26-/m0/s1
InChIKeyHJGRQCRBHSDOIH-OGJPMFGRSA-N
MW485.59 g/mol
LogP6.02
Rot. Bonds8

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

(2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-(2-indol-1-yl-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine (PubChem CID 23646995) has the molecular formula C31H27N5O and a molecular weight of 485.59 g/mol. Its IUPAC name is (2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-(2-indol-1-yl-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-(2-indol-1-yl-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine
PubChem CID23646995
Molecular FormulaC31H27N5O
Molecular Weight485.59 g/mol
Exact Mass485.22
IUPAC Name(2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-(2-indol-1-yl-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine
SMILESN[C@H](COc1cncc(/C=C/c2ccnc(-n3ccc4ccccc43)c2)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C31H27N5O/c32-26(17-25-19-35-29-7-3-2-6-28(25)29)21-37-27-15-23(18-33-20-27)10-9-22-11-13-34-31(16-22)36-14-12-24-5-1-4-8-30(24)36/h1-16,18-20,26,35H,17,21,32H2/b10-9+/t26-/m0/s1
InChIKeyHJGRQCRBHSDOIH-OGJPMFGRSA-N
XLogP6.02
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
(2S)-1-(1H-indol-3-yl)-3-(5-isoquinolin-6-ylpyridin-3-yl)oxy-propan-2-amine
CID 6914611
N-(4-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}phenyl)acetamide
CID 10126724
3-[(2R)-2-amino-3-({5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1H-indole
CID 10150362
3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(pyridin-4-yl)quinoline
CID 10150682
6-{5-[(2R)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}isoquinoline
CID 10194205
3-[(2S)-2-amino-3-({6-chloro-5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1H-indole
CID 10194362
3-[(2S)-2-amino-3-({5-[2-(pyridin-4-yl)ethynyl]pyridin-3-yl}oxy)propyl]-1H-indole
CID 10237197
3-[(2S)-2-amino-3-({2-chloro-5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1H-indole
CID 10237750
3-[(2S)-2-amino-3-{[5-(pyridin-4-yl)pyridin-3-yl]oxy}propyl]-1H-indole
CID 20744784

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-(2-indol-1-yl-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine?
The IUPAC name of (2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-(2-indol-1-yl-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine (CID 23646995) is (2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-(2-indol-1-yl-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-indol-1-yl-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine?
The canonical SMILES for (2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-(2-indol-1-yl-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine is N[C@H](COc1cncc(/C=C/c2ccnc(-n3ccc4ccccc43)c2)c1)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-(2-indol-1-yl-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine?
The InChIKey is HJGRQCRBHSDOIH-OGJPMFGRSA-N. The full InChI is InChI=1S/C31H27N5O/c32-26(17-25-19-35-29-7-3-2-6-28(25)29)21-37-27-15-23(18-33-20-27)10-9-22-11-13-34-31(16-22)36-14-12-24-5-1-4-8-30(24)36/h1-16,18-20,26,35H,17,21,32H2/b10-9+/t26-/m0/s1.
What are the key properties of (2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-(2-indol-1-yl-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine?
(2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-(2-indol-1-yl-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine has a molecular weight of 485.59 g/mol, XLogP of 6.02, 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-indol-1-yl-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine is sourced from PubChem (CID 23646995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).