(E)-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-(2-nitrophenyl)prop-2-enamide

C27H26N4O3 — CID 6217670

About (E)-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-(2-nitrophenyl)prop-2-enamide

(E)-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-(2-nitrophenyl)prop-2-enamide (PubChem CID 6217670) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is (E)-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-(2-nitrophenyl)prop-2-enamide
• PubChem CID: 6217670
• Molecular Formula: C27H26N4O3
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.20
• IUPAC Name: (E)-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-(2-nitrophenyl)prop-2-enamide
• SMILES: CN(C)c1ccc(C(CNC(=O)/C=C/c2ccccc2[N+](=O)[O-])c2c[nH]c3ccccc23)cc1
• InChI: InChI=1S/C27H26N4O3/c1-30(2)21-14-11-19(12-15-21)23(24-18-28-25-9-5-4-8-22(24)25)17-29-27(32)16-13-20-7-3-6-10-26(20)31(33)34/h3-16,18,23,28H,17H2,1-2H3,(H,29,32)/b16-13+
• InChIKey: UOAGCKSHYBIKCS-DTQAZKPQSA-N
• XLogP: 5.10
• TPSA: 91.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-(2-nitrophenyl)prop-2-enamide (CID 6217670) is (E)-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-(2-nitrophenyl)prop-2-enamide.

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

The canonical SMILES for (E)-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-(2-nitrophenyl)prop-2-enamide is CN(C)c1ccc(C(CNC(=O)/C=C/c2ccccc2[N+](=O)[O-])c2c[nH]c3ccccc23)cc1.

What is the InChIKey of (E)-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-(2-nitrophenyl)prop-2-enamide?

The InChIKey is UOAGCKSHYBIKCS-DTQAZKPQSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-30(2)21-14-11-19(12-15-21)23(24-18-28-25-9-5-4-8-22(24)25)17-29-27(32)16-13-20-7-3-6-10-26(20)31(33)34/h3-16,18,23,28H,17H2,1-2H3,(H,29,32)/b16-13+.

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

(E)-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-(2-nitrophenyl)prop-2-enamide has a molecular weight of 454.53 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 6217670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).