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

C24H25N5O — CID 23646991

IUPAC4-[(E)-2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]ethenyl]-N-methylpyridin-2-amine
SMILESCNc1cc(/C=C/c2cncc(OC[C@@H](N)Cc3c[nH]c4ccccc34)c2)ccn1
InChIInChI=1S/C24H25N5O/c1-26-24-11-17(8-9-28-24)6-7-18-10-21(15-27-13-18)30-16-20(25)12-19-14-29-23-5-3-2-4-22(19)23/h2-11,13-15,20,29H,12,16,25H2,1H3,(H,26,28)/b7-6+/t20-/m0/s1
InChIKeyUJBAOFINUSTMCY-YJJPMGAVSA-N
MW399.50 g/mol
LogP4.12
Rot. Bonds8

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

4-[(E)-2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]ethenyl]-N-methylpyridin-2-amine (PubChem CID 23646991) has the molecular formula C24H25N5O and a molecular weight of 399.50 g/mol. Its IUPAC name is 4-[(E)-2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]ethenyl]-N-methylpyridin-2-amine.

Molecular Properties

Compound Name4-[(E)-2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]ethenyl]-N-methylpyridin-2-amine
PubChem CID23646991
Molecular FormulaC24H25N5O
Molecular Weight399.50 g/mol
Exact Mass399.21
IUPAC Name4-[(E)-2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]ethenyl]-N-methylpyridin-2-amine
SMILESCNc1cc(/C=C/c2cncc(OC[C@@H](N)Cc3c[nH]c4ccccc34)c2)ccn1
InChIInChI=1S/C24H25N5O/c1-26-24-11-17(8-9-28-24)6-7-18-10-21(15-27-13-18)30-16-20(25)12-19-14-29-23-5-3-2-4-22(19)23/h2-11,13-15,20,29H,12,16,25H2,1H3,(H,26,28)/b7-6+/t20-/m0/s1
InChIKeyUJBAOFINUSTMCY-YJJPMGAVSA-N
XLogP4.12
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 54.12
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-methylpyridin-2-amine?
The IUPAC name of 4-[(E)-2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]ethenyl]-N-methylpyridin-2-amine (CID 23646991) is 4-[(E)-2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]ethenyl]-N-methylpyridin-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-methylpyridin-2-amine?
The canonical SMILES for 4-[(E)-2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]ethenyl]-N-methylpyridin-2-amine is CNc1cc(/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-methylpyridin-2-amine?
The InChIKey is UJBAOFINUSTMCY-YJJPMGAVSA-N. The full InChI is InChI=1S/C24H25N5O/c1-26-24-11-17(8-9-28-24)6-7-18-10-21(15-27-13-18)30-16-20(25)12-19-14-29-23-5-3-2-4-22(19)23/h2-11,13-15,20,29H,12,16,25H2,1H3,(H,26,28)/b7-6+/t20-/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-methylpyridin-2-amine?
4-[(E)-2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]ethenyl]-N-methylpyridin-2-amine has a molecular weight of 399.50 g/mol, XLogP of 4.12, 8 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-methylpyridin-2-amine is sourced from PubChem (CID 23646991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).