4-[(E)-2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]ethenyl]-N-benzylpyridin-2-amine

C30H29N5O — CID 23646994

IUPAC4-[(E)-2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]ethenyl]-N-benzylpyridin-2-amine
SMILESN[C@H](COc1cncc(/C=C/c2ccnc(NCc3ccccc3)c2)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C30H29N5O/c31-26(16-25-19-34-29-9-5-4-8-28(25)29)21-36-27-14-24(17-32-20-27)11-10-22-12-13-33-30(15-22)35-18-23-6-2-1-3-7-23/h1-15,17,19-20,26,34H,16,18,21,31H2,(H,33,35)/b11-10+/t26-/m0/s1
InChIKeyVYSCVTWBPNLALC-BKRCECSGSA-N
MW475.60 g/mol
LogP5.69
Rot. Bonds10

About 4-[(E)-2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]ethenyl]-N-benzylpyridin-2-amine

4-[(E)-2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]ethenyl]-N-benzylpyridin-2-amine (PubChem CID 23646994) has the molecular formula C30H29N5O and a molecular weight of 475.60 g/mol. Its IUPAC name is 4-[(E)-2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]ethenyl]-N-benzylpyridin-2-amine.

Molecular Properties

Compound Name4-[(E)-2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]ethenyl]-N-benzylpyridin-2-amine
PubChem CID23646994
Molecular FormulaC30H29N5O
Molecular Weight475.60 g/mol
Exact Mass475.24
IUPAC Name4-[(E)-2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]ethenyl]-N-benzylpyridin-2-amine
SMILESN[C@H](COc1cncc(/C=C/c2ccnc(NCc3ccccc3)c2)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C30H29N5O/c31-26(16-25-19-34-29-9-5-4-8-28(25)29)21-36-27-14-24(17-32-20-27)11-10-22-12-13-33-30(15-22)35-18-23-6-2-1-3-7-23/h1-15,17,19-20,26,34H,16,18,21,31H2,(H,33,35)/b11-10+/t26-/m0/s1
InChIKeyVYSCVTWBPNLALC-BKRCECSGSA-N
XLogP5.69
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.60
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]ethenyl]-N-benzylpyridin-2-amine?
The IUPAC name of 4-[(E)-2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]ethenyl]-N-benzylpyridin-2-amine (CID 23646994) is 4-[(E)-2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]ethenyl]-N-benzylpyridin-2-amine.
What is the SMILES notation for 4-[(E)-2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]ethenyl]-N-benzylpyridin-2-amine?
The canonical SMILES for 4-[(E)-2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]ethenyl]-N-benzylpyridin-2-amine is N[C@H](COc1cncc(/C=C/c2ccnc(NCc3ccccc3)c2)c1)Cc1c[nH]c2ccccc12.
What is the InChIKey of 4-[(E)-2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]ethenyl]-N-benzylpyridin-2-amine?
The InChIKey is VYSCVTWBPNLALC-BKRCECSGSA-N. The full InChI is InChI=1S/C30H29N5O/c31-26(16-25-19-34-29-9-5-4-8-28(25)29)21-36-27-14-24(17-32-20-27)11-10-22-12-13-33-30(15-22)35-18-23-6-2-1-3-7-23/h1-15,17,19-20,26,34H,16,18,21,31H2,(H,33,35)/b11-10+/t26-/m0/s1.
What are the key properties of 4-[(E)-2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]ethenyl]-N-benzylpyridin-2-amine?
4-[(E)-2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]ethenyl]-N-benzylpyridin-2-amine has a molecular weight of 475.60 g/mol, XLogP of 5.69, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]ethenyl]-N-benzylpyridin-2-amine is sourced from PubChem (CID 23646994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).