ethyl 2-(5-amino-5-iminopentyl)-1-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)indole-3-carboxylate

C31H39N3O2 — CID 170071670

About ethyl 2-(5-amino-5-iminopentyl)-1-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)indole-3-carboxylate

ethyl 2-(5-amino-5-iminopentyl)-1-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)indole-3-carboxylate (PubChem CID 170071670) has the molecular formula C31H39N3O2 and a molecular weight of 485.67 g/mol. Its IUPAC name is ethyl 2-(5-amino-5-iminopentyl)-1-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)indole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-(5-amino-5-iminopentyl)-1-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)indole-3-carboxylate
• PubChem CID: 170071670
• Molecular Formula: C31H39N3O2
• Molecular Weight: 485.67 g/mol
• Exact Mass: 485.30
• IUPAC Name: ethyl 2-(5-amino-5-iminopentyl)-1-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)indole-3-carboxylate
• SMILES: [H]/N=C(\N)CCCCc1c(C(=O)OCC)c2ccc(-c3c4c(cc5c3CCCC5)CCCC4)cc2n1C
• InChI: InChI=1S/C31H39N3O2/c1-3-36-31(35)30-25-17-16-22(19-27(25)34(2)26(30)14-8-9-15-28(32)33)29-23-12-6-4-10-20(23)18-21-11-5-7-13-24(21)29/h16-19H,3-15H2,1-2H3,(H3,32,33)
• InChIKey: RRZVYFYSABJSSG-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 81.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.67
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-amino-5-iminopentyl)-1-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)indole-3-carboxylate?

The IUPAC name of ethyl 2-(5-amino-5-iminopentyl)-1-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)indole-3-carboxylate (CID 170071670) is ethyl 2-(5-amino-5-iminopentyl)-1-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)indole-3-carboxylate.

What is the SMILES notation for ethyl 2-(5-amino-5-iminopentyl)-1-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)indole-3-carboxylate?

The canonical SMILES for ethyl 2-(5-amino-5-iminopentyl)-1-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)indole-3-carboxylate is [H]/N=C(\N)CCCCc1c(C(=O)OCC)c2ccc(-c3c4c(cc5c3CCCC5)CCCC4)cc2n1C.

What is the InChIKey of ethyl 2-(5-amino-5-iminopentyl)-1-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)indole-3-carboxylate?

The InChIKey is RRZVYFYSABJSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O2/c1-3-36-31(35)30-25-17-16-22(19-27(25)34(2)26(30)14-8-9-15-28(32)33)29-23-12-6-4-10-20(23)18-21-11-5-7-13-24(21)29/h16-19H,3-15H2,1-2H3,(H3,32,33).

What are the key properties of ethyl 2-(5-amino-5-iminopentyl)-1-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)indole-3-carboxylate?

ethyl 2-(5-amino-5-iminopentyl)-1-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)indole-3-carboxylate has a molecular weight of 485.67 g/mol, XLogP of 6.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(5-amino-5-iminopentyl)-1-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)indole-3-carboxylate is sourced from PubChem (CID 170071670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).