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

C30H28N4OS — CID 23646990

IUPAC(2S)-1-[[5-[(E)-2-(2-benzylsulfanyl-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine
SMILESN[C@H](COc1cncc(/C=C/c2ccnc(SCc3ccccc3)c2)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C30H28N4OS/c31-26(16-25-18-34-29-9-5-4-8-28(25)29)20-35-27-14-24(17-32-19-27)11-10-22-12-13-33-30(15-22)36-21-23-6-2-1-3-7-23/h1-15,17-19,26,34H,16,20-21,31H2/b11-10+/t26-/m0/s1
InChIKeyHHYCIRVOPHWGIH-BKRCECSGSA-N
MW492.65 g/mol
LogP6.37
Rot. Bonds10

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

(2S)-1-[[5-[(E)-2-(2-benzylsulfanyl-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine (PubChem CID 23646990) has the molecular formula C30H28N4OS and a molecular weight of 492.65 g/mol. Its IUPAC name is (2S)-1-[[5-[(E)-2-(2-benzylsulfanyl-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[5-[(E)-2-(2-benzylsulfanyl-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine
PubChem CID23646990
Molecular FormulaC30H28N4OS
Molecular Weight492.65 g/mol
Exact Mass492.20
IUPAC Name(2S)-1-[[5-[(E)-2-(2-benzylsulfanyl-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine
SMILESN[C@H](COc1cncc(/C=C/c2ccnc(SCc3ccccc3)c2)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C30H28N4OS/c31-26(16-25-18-34-29-9-5-4-8-28(25)29)20-35-27-14-24(17-32-19-27)11-10-22-12-13-33-30(15-22)36-21-23-6-2-1-3-7-23/h1-15,17-19,26,34H,16,20-21,31H2/b11-10+/t26-/m0/s1
InChIKeyHHYCIRVOPHWGIH-BKRCECSGSA-N
XLogP6.37
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.65
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-[(E)-2-(2-benzylsulfanyl-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine?
The IUPAC name of (2S)-1-[[5-[(E)-2-(2-benzylsulfanyl-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine (CID 23646990) is (2S)-1-[[5-[(E)-2-(2-benzylsulfanyl-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine.
What is the SMILES notation for (2S)-1-[[5-[(E)-2-(2-benzylsulfanyl-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine?
The canonical SMILES for (2S)-1-[[5-[(E)-2-(2-benzylsulfanyl-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine is N[C@H](COc1cncc(/C=C/c2ccnc(SCc3ccccc3)c2)c1)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-1-[[5-[(E)-2-(2-benzylsulfanyl-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine?
The InChIKey is HHYCIRVOPHWGIH-BKRCECSGSA-N. The full InChI is InChI=1S/C30H28N4OS/c31-26(16-25-18-34-29-9-5-4-8-28(25)29)20-35-27-14-24(17-32-19-27)11-10-22-12-13-33-30(15-22)36-21-23-6-2-1-3-7-23/h1-15,17-19,26,34H,16,20-21,31H2/b11-10+/t26-/m0/s1.
What are the key properties of (2S)-1-[[5-[(E)-2-(2-benzylsulfanyl-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine?
(2S)-1-[[5-[(E)-2-(2-benzylsulfanyl-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine has a molecular weight of 492.65 g/mol, XLogP of 6.37, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-[(E)-2-(2-benzylsulfanyl-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine is sourced from PubChem (CID 23646990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).