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

C29H26N4OS — CID 23646989

IUPAC(2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-(2-phenylsulfanyl-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine
SMILESN[C@H](COc1cncc(/C=C/c2ccnc(Sc3ccccc3)c2)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C29H26N4OS/c30-24(16-23-18-33-28-9-5-4-8-27(23)28)20-34-25-14-22(17-31-19-25)11-10-21-12-13-32-29(15-21)35-26-6-2-1-3-7-26/h1-15,17-19,24,33H,16,20,30H2/b11-10+/t24-/m0/s1
InChIKeySNPAXCDTDTYIEG-LTDXDOBXSA-N
MW478.62 g/mol
LogP6.23
Rot. Bonds9

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

(2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-(2-phenylsulfanyl-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine (PubChem CID 23646989) has the molecular formula C29H26N4OS and a molecular weight of 478.62 g/mol. Its IUPAC name is (2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-(2-phenylsulfanyl-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-(2-phenylsulfanyl-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine
PubChem CID23646989
Molecular FormulaC29H26N4OS
Molecular Weight478.62 g/mol
Exact Mass478.18
IUPAC Name(2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-(2-phenylsulfanyl-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine
SMILESN[C@H](COc1cncc(/C=C/c2ccnc(Sc3ccccc3)c2)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C29H26N4OS/c30-24(16-23-18-33-28-9-5-4-8-27(23)28)20-34-25-14-22(17-31-19-25)11-10-21-12-13-32-29(15-21)35-26-6-2-1-3-7-26/h1-15,17-19,24,33H,16,20,30H2/b11-10+/t24-/m0/s1
InChIKeySNPAXCDTDTYIEG-LTDXDOBXSA-N
XLogP6.23
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.62
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-(2-phenylsulfanyl-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine?
The IUPAC name of (2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-(2-phenylsulfanyl-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine (CID 23646989) is (2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-(2-phenylsulfanyl-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-phenylsulfanyl-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine?
The canonical SMILES for (2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-(2-phenylsulfanyl-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine is N[C@H](COc1cncc(/C=C/c2ccnc(Sc3ccccc3)c2)c1)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-(2-phenylsulfanyl-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine?
The InChIKey is SNPAXCDTDTYIEG-LTDXDOBXSA-N. The full InChI is InChI=1S/C29H26N4OS/c30-24(16-23-18-33-28-9-5-4-8-27(23)28)20-34-25-14-22(17-31-19-25)11-10-21-12-13-32-29(15-21)35-26-6-2-1-3-7-26/h1-15,17-19,24,33H,16,20,30H2/b11-10+/t24-/m0/s1.
What are the key properties of (2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-(2-phenylsulfanyl-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine?
(2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-(2-phenylsulfanyl-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine has a molecular weight of 478.62 g/mol, XLogP of 6.23, 9 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-phenylsulfanyl-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine is sourced from PubChem (CID 23646989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).