(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(1H-indol-5-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide

C28H23ClN6O2 — CID 159271338

About (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(1H-indol-5-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide

(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(1H-indol-5-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide (PubChem CID 159271338) has the molecular formula C28H23ClN6O2 and a molecular weight of 510.99 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(1H-indol-5-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(1H-indol-5-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide
• PubChem CID: 159271338
• Molecular Formula: C28H23ClN6O2
• Molecular Weight: 510.99 g/mol
• Exact Mass: 510.16
• IUPAC Name: (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(1H-indol-5-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide
• SMILES: O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Cc1ccc2[nH]ccc2c1
• InChI: InChI=1S/C28H23ClN6O2/c29-23-8-10-26(35-18-31-33-34-35)22(17-23)7-11-28(37)32-25(15-19-4-2-1-3-5-19)27(36)16-20-6-9-24-21(14-20)12-13-30-24/h1-14,17-18,25,30H,15-16H2,(H,32,37)/b11-7+/t25-/m0/s1
• InChIKey: MRJBUFMNUFTFKX-JEVDYFGZSA-N
• XLogP: 4.35
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.99
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(1H-indol-5-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide?

The IUPAC name of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(1H-indol-5-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide (CID 159271338) is (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(1H-indol-5-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(1H-indol-5-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide?

The canonical SMILES for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(1H-indol-5-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide is O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Cc1ccc2[nH]ccc2c1.

What is the InChIKey of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(1H-indol-5-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide?

The InChIKey is MRJBUFMNUFTFKX-JEVDYFGZSA-N. The full InChI is InChI=1S/C28H23ClN6O2/c29-23-8-10-26(35-18-31-33-34-35)22(17-23)7-11-28(37)32-25(15-19-4-2-1-3-5-19)27(36)16-20-6-9-24-21(14-20)12-13-30-24/h1-14,17-18,25,30H,15-16H2,(H,32,37)/b11-7+/t25-/m0/s1.

What are the key properties of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(1H-indol-5-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide?

(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(1H-indol-5-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide has a molecular weight of 510.99 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(1H-indol-5-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide is sourced from PubChem (CID 159271338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).