(E)-N-[(2S)-1-amino-3-[3-(aminomethyl)phenyl]propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;trihydrochloride

C20H26Cl3N5O — CID 69009605

About (E)-N-[(2S)-1-amino-3-[3-(aminomethyl)phenyl]propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;trihydrochloride

(E)-N-[(2S)-1-amino-3-[3-(aminomethyl)phenyl]propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;trihydrochloride (PubChem CID 69009605) has the molecular formula C20H26Cl3N5O and a molecular weight of 458.82 g/mol. Its IUPAC name is (E)-N-[(2S)-1-amino-3-[3-(aminomethyl)phenyl]propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;trihydrochloride.

Molecular Properties

• Compound Name: (E)-N-[(2S)-1-amino-3-[3-(aminomethyl)phenyl]propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;trihydrochloride
• PubChem CID: 69009605
• Molecular Formula: C20H26Cl3N5O
• Molecular Weight: 458.82 g/mol
• Exact Mass: 457.12
• IUPAC Name: (E)-N-[(2S)-1-amino-3-[3-(aminomethyl)phenyl]propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;trihydrochloride
• SMILES: Cl.Cl.Cl.NCc1cccc(C[C@@H](CN)NC(=O)/C=C/c2c[nH]c3ncccc23)c1
• InChI: InChI=1S/C20H23N5O.3ClH/c21-11-15-4-1-3-14(9-15)10-17(12-22)25-19(26)7-6-16-13-24-20-18(16)5-2-8-23-20;;;/h1-9,13,17H,10-12,21-22H2,(H,23,24)(H,25,26);3*1H/b7-6+;;;/t17-;;;/m0.../s1
• InChIKey: MQGOYINNGJSDQT-MSNQDBDHSA-N
• XLogP: 2.99
• TPSA: 109.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.82
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-1-amino-3-[3-(aminomethyl)phenyl]propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;trihydrochloride?

The IUPAC name of (E)-N-[(2S)-1-amino-3-[3-(aminomethyl)phenyl]propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;trihydrochloride (CID 69009605) is (E)-N-[(2S)-1-amino-3-[3-(aminomethyl)phenyl]propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;trihydrochloride.

What is the SMILES notation for (E)-N-[(2S)-1-amino-3-[3-(aminomethyl)phenyl]propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;trihydrochloride?

The canonical SMILES for (E)-N-[(2S)-1-amino-3-[3-(aminomethyl)phenyl]propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;trihydrochloride is Cl.Cl.Cl.NCc1cccc(C[C@@H](CN)NC(=O)/C=C/c2c[nH]c3ncccc23)c1.

What is the InChIKey of (E)-N-[(2S)-1-amino-3-[3-(aminomethyl)phenyl]propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;trihydrochloride?

The InChIKey is MQGOYINNGJSDQT-MSNQDBDHSA-N. The full InChI is InChI=1S/C20H23N5O.3ClH/c21-11-15-4-1-3-14(9-15)10-17(12-22)25-19(26)7-6-16-13-24-20-18(16)5-2-8-23-20;;;/h1-9,13,17H,10-12,21-22H2,(H,23,24)(H,25,26);3*1H/b7-6+;;;/t17-;;;/m0.../s1.

What are the key properties of (E)-N-[(2S)-1-amino-3-[3-(aminomethyl)phenyl]propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;trihydrochloride?

(E)-N-[(2S)-1-amino-3-[3-(aminomethyl)phenyl]propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;trihydrochloride has a molecular weight of 458.82 g/mol, XLogP of 2.99, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2S)-1-amino-3-[3-(aminomethyl)phenyl]propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;trihydrochloride is sourced from PubChem (CID 69009605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).