2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl N-[2-(1H-indol-3-yl)ethyl]carbamate

C27H28N6O4 — CID 6733604

About 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl N-[2-(1H-indol-3-yl)ethyl]carbamate

2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl N-[2-(1H-indol-3-yl)ethyl]carbamate (PubChem CID 6733604) has the molecular formula C27H28N6O4 and a molecular weight of 500.56 g/mol. Its IUPAC name is 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl N-[2-(1H-indol-3-yl)ethyl]carbamate.

Molecular Properties

• Compound Name: 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl N-[2-(1H-indol-3-yl)ethyl]carbamate
• PubChem CID: 6733604
• Molecular Formula: C27H28N6O4
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.22
• IUPAC Name: 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl N-[2-(1H-indol-3-yl)ethyl]carbamate
• SMILES: CCN(CCOC(=O)NCCc1c[nH]c2ccccc12)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C27H28N6O4/c1-2-32(17-18-37-27(34)28-16-15-20-19-29-26-6-4-3-5-25(20)26)23-11-7-21(8-12-23)30-31-22-9-13-24(14-10-22)33(35)36/h3-14,19,29H,2,15-18H2,1H3,(H,28,34)/b31-30+
• InChIKey: QLBQIRMNIFOJOY-NVQSTNCTSA-N
• XLogP: 6.29
• TPSA: 125.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl N-[2-(1H-indol-3-yl)ethyl]carbamate?

The IUPAC name of 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl N-[2-(1H-indol-3-yl)ethyl]carbamate (CID 6733604) is 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl N-[2-(1H-indol-3-yl)ethyl]carbamate.

What is the SMILES notation for 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl N-[2-(1H-indol-3-yl)ethyl]carbamate?

The canonical SMILES for 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl N-[2-(1H-indol-3-yl)ethyl]carbamate is CCN(CCOC(=O)NCCc1c[nH]c2ccccc12)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl N-[2-(1H-indol-3-yl)ethyl]carbamate?

The InChIKey is QLBQIRMNIFOJOY-NVQSTNCTSA-N. The full InChI is InChI=1S/C27H28N6O4/c1-2-32(17-18-37-27(34)28-16-15-20-19-29-26-6-4-3-5-25(20)26)23-11-7-21(8-12-23)30-31-22-9-13-24(14-10-22)33(35)36/h3-14,19,29H,2,15-18H2,1H3,(H,28,34)/b31-30+.

What are the key properties of 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl N-[2-(1H-indol-3-yl)ethyl]carbamate?

2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl N-[2-(1H-indol-3-yl)ethyl]carbamate has a molecular weight of 500.56 g/mol, XLogP of 6.29, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl N-[2-(1H-indol-3-yl)ethyl]carbamate is sourced from PubChem (CID 6733604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).