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

C25H27N5O — CID 23646992

IUPAC4-[(E)-2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]ethenyl]-N-ethylpyridin-2-amine
SMILESCCNc1cc(/C=C/c2cncc(OC[C@@H](N)Cc3c[nH]c4ccccc34)c2)ccn1
InChIInChI=1S/C25H27N5O/c1-2-28-25-12-18(9-10-29-25)7-8-19-11-22(16-27-14-19)31-17-21(26)13-20-15-30-24-6-4-3-5-23(20)24/h3-12,14-16,21,30H,2,13,17,26H2,1H3,(H,28,29)/b8-7+/t21-/m0/s1
InChIKeyMINCWMVJSPHHTM-CQQBXOTJSA-N
MW413.53 g/mol
LogP4.51
Rot. Bonds9

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

4-[(E)-2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]ethenyl]-N-ethylpyridin-2-amine (PubChem CID 23646992) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is 4-[(E)-2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]ethenyl]-N-ethylpyridin-2-amine.

Molecular Properties

Compound Name4-[(E)-2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]ethenyl]-N-ethylpyridin-2-amine
PubChem CID23646992
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name4-[(E)-2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]ethenyl]-N-ethylpyridin-2-amine
SMILESCCNc1cc(/C=C/c2cncc(OC[C@@H](N)Cc3c[nH]c4ccccc34)c2)ccn1
InChIInChI=1S/C25H27N5O/c1-2-28-25-12-18(9-10-29-25)7-8-19-11-22(16-27-14-19)31-17-21(26)13-20-15-30-24-6-4-3-5-23(20)24/h3-12,14-16,21,30H,2,13,17,26H2,1H3,(H,28,29)/b8-7+/t21-/m0/s1
InChIKeyMINCWMVJSPHHTM-CQQBXOTJSA-N
XLogP4.51
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 54.51
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-ethylpyridin-2-amine?
The IUPAC name of 4-[(E)-2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]ethenyl]-N-ethylpyridin-2-amine (CID 23646992) is 4-[(E)-2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]ethenyl]-N-ethylpyridin-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-ethylpyridin-2-amine?
The canonical SMILES for 4-[(E)-2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]ethenyl]-N-ethylpyridin-2-amine is CCNc1cc(/C=C/c2cncc(OC[C@@H](N)Cc3c[nH]c4ccccc34)c2)ccn1.
What is the InChIKey of 4-[(E)-2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]ethenyl]-N-ethylpyridin-2-amine?
The InChIKey is MINCWMVJSPHHTM-CQQBXOTJSA-N. The full InChI is InChI=1S/C25H27N5O/c1-2-28-25-12-18(9-10-29-25)7-8-19-11-22(16-27-14-19)31-17-21(26)13-20-15-30-24-6-4-3-5-23(20)24/h3-12,14-16,21,30H,2,13,17,26H2,1H3,(H,28,29)/b8-7+/t21-/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-ethylpyridin-2-amine?
4-[(E)-2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]ethenyl]-N-ethylpyridin-2-amine has a molecular weight of 413.53 g/mol, XLogP of 4.51, 9 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-ethylpyridin-2-amine is sourced from PubChem (CID 23646992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).