(E)-N-(2-aminophenyl)-3-[4-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]prop-2-enamide

C26H21N5O2 — CID 118707840

About (E)-N-(2-aminophenyl)-3-[4-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]prop-2-enamide

(E)-N-(2-aminophenyl)-3-[4-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]prop-2-enamide (PubChem CID 118707840) has the molecular formula C26H21N5O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is (E)-N-(2-aminophenyl)-3-[4-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(2-aminophenyl)-3-[4-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]prop-2-enamide
• PubChem CID: 118707840
• Molecular Formula: C26H21N5O2
• Molecular Weight: 435.49 g/mol
• Exact Mass: 435.17
• IUPAC Name: (E)-N-(2-aminophenyl)-3-[4-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]prop-2-enamide
• SMILES: Nc1ccccc1NC(=O)/C=C/c1ccc(-c2nnc(Cc3c[nH]c4ccccc34)o2)cc1
• InChI: InChI=1S/C26H21N5O2/c27-21-6-2-4-8-23(21)29-24(32)14-11-17-9-12-18(13-10-17)26-31-30-25(33-26)15-19-16-28-22-7-3-1-5-20(19)22/h1-14,16,28H,15,27H2,(H,29,32)/b14-11+
• InChIKey: PUFWYPJNFHBIRO-SDNWHVSQSA-N
• XLogP: 5.04
• TPSA: 109.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.49
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-aminophenyl)-3-[4-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]prop-2-enamide?

The IUPAC name of (E)-N-(2-aminophenyl)-3-[4-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]prop-2-enamide (CID 118707840) is (E)-N-(2-aminophenyl)-3-[4-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-(2-aminophenyl)-3-[4-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-(2-aminophenyl)-3-[4-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]prop-2-enamide is Nc1ccccc1NC(=O)/C=C/c1ccc(-c2nnc(Cc3c[nH]c4ccccc34)o2)cc1.

What is the InChIKey of (E)-N-(2-aminophenyl)-3-[4-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]prop-2-enamide?

The InChIKey is PUFWYPJNFHBIRO-SDNWHVSQSA-N. The full InChI is InChI=1S/C26H21N5O2/c27-21-6-2-4-8-23(21)29-24(32)14-11-17-9-12-18(13-10-17)26-31-30-25(33-26)15-19-16-28-22-7-3-1-5-20(19)22/h1-14,16,28H,15,27H2,(H,29,32)/b14-11+.

What are the key properties of (E)-N-(2-aminophenyl)-3-[4-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]prop-2-enamide?

(E)-N-(2-aminophenyl)-3-[4-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]prop-2-enamide has a molecular weight of 435.49 g/mol, XLogP of 5.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(2-aminophenyl)-3-[4-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 118707840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).