(E)-2-cyano-N-[4-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]-3-(1H-indol-3-yl)prop-2-enamide

C30H20N6O2 — CID 1181989

About (E)-2-cyano-N-[4-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]-3-(1H-indol-3-yl)prop-2-enamide

(E)-2-cyano-N-[4-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]-3-(1H-indol-3-yl)prop-2-enamide (PubChem CID 1181989) has the molecular formula C30H20N6O2 and a molecular weight of 496.53 g/mol. Its IUPAC name is (E)-2-cyano-N-[4-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]-3-(1H-indol-3-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-N-[4-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]-3-(1H-indol-3-yl)prop-2-enamide
• PubChem CID: 1181989
• Molecular Formula: C30H20N6O2
• Molecular Weight: 496.53 g/mol
• Exact Mass: 496.16
• IUPAC Name: (E)-2-cyano-N-[4-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]-3-(1H-indol-3-yl)prop-2-enamide
• SMILES: N#C/C(=C\c1c[nH]c2ccccc12)C(=O)Nc1ccc(NC(=O)/C(C#N)=C/c2c[nH]c3ccccc23)cc1
• InChI: InChI=1S/C30H20N6O2/c31-15-19(13-21-17-33-27-7-3-1-5-25(21)27)29(37)35-23-9-11-24(12-10-23)36-30(38)20(16-32)14-22-18-34-28-8-4-2-6-26(22)28/h1-14,17-18,33-34H,(H,35,37)(H,36,38)/b19-13+,20-14+
• InChIKey: KJKCNNVQLARWAE-IWGRKNQJSA-N
• XLogP: 5.74
• TPSA: 137.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.53
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[4-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]-3-(1H-indol-3-yl)prop-2-enamide?

The IUPAC name of (E)-2-cyano-N-[4-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]-3-(1H-indol-3-yl)prop-2-enamide (CID 1181989) is (E)-2-cyano-N-[4-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]-3-(1H-indol-3-yl)prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-N-[4-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]-3-(1H-indol-3-yl)prop-2-enamide?

The canonical SMILES for (E)-2-cyano-N-[4-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]-3-(1H-indol-3-yl)prop-2-enamide is N#C/C(=C\c1c[nH]c2ccccc12)C(=O)Nc1ccc(NC(=O)/C(C#N)=C/c2c[nH]c3ccccc23)cc1.

What is the InChIKey of (E)-2-cyano-N-[4-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]-3-(1H-indol-3-yl)prop-2-enamide?

The InChIKey is KJKCNNVQLARWAE-IWGRKNQJSA-N. The full InChI is InChI=1S/C30H20N6O2/c31-15-19(13-21-17-33-27-7-3-1-5-25(21)27)29(37)35-23-9-11-24(12-10-23)36-30(38)20(16-32)14-22-18-34-28-8-4-2-6-26(22)28/h1-14,17-18,33-34H,(H,35,37)(H,36,38)/b19-13+,20-14+.

What are the key properties of (E)-2-cyano-N-[4-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]-3-(1H-indol-3-yl)prop-2-enamide?

(E)-2-cyano-N-[4-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]-3-(1H-indol-3-yl)prop-2-enamide has a molecular weight of 496.53 g/mol, XLogP of 5.74, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-N-[4-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]-3-(1H-indol-3-yl)prop-2-enamide is sourced from PubChem (CID 1181989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).