diethyl 1H-indole-2,6-dicarboxylate;ethyl 4-bromobutanoate;9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-3-carboxylic acid;9-oxo-N-pyridin-3-yl-7,8-dihydro-6H-pyrido[1,2-a]indole-3-carboxamide;pyridin-3-amine

C56H58BrN7O11 — CID 161326341

About diethyl 1H-indole-2,6-dicarboxylate;ethyl 4-bromobutanoate;9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-3-carboxylic acid;9-oxo-N-pyridin-3-yl-7,8-dihydro-6H-pyrido[1,2-a]indole-3-carboxamide;pyridin-3-amine

diethyl 1H-indole-2,6-dicarboxylate;ethyl 4-bromobutanoate;9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-3-carboxylic acid;9-oxo-N-pyridin-3-yl-7,8-dihydro-6H-pyrido[1,2-a]indole-3-carboxamide;pyridin-3-amine (PubChem CID 161326341) has the molecular formula C56H58BrN7O11 and a molecular weight of 1085.02 g/mol. Its IUPAC name is diethyl 1H-indole-2,6-dicarboxylate;ethyl 4-bromobutanoate;9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-3-carboxylic acid;9-oxo-N-pyridin-3-yl-7,8-dihydro-6H-pyrido[1,2-a]indole-3-carboxamide;pyridin-3-amine.

Molecular Properties

• Compound Name: diethyl 1H-indole-2,6-dicarboxylate;ethyl 4-bromobutanoate;9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-3-carboxylic acid;9-oxo-N-pyridin-3-yl-7,8-dihydro-6H-pyrido[1,2-a]indole-3-carboxamide;pyridin-3-amine
• PubChem CID: 161326341
• Molecular Formula: C56H58BrN7O11
• Molecular Weight: 1085.02 g/mol
• Exact Mass: 1083.34
• IUPAC Name: diethyl 1H-indole-2,6-dicarboxylate;ethyl 4-bromobutanoate;9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-3-carboxylic acid;9-oxo-N-pyridin-3-yl-7,8-dihydro-6H-pyrido[1,2-a]indole-3-carboxamide;pyridin-3-amine
• SMILES: CCOC(=O)CCCBr.CCOC(=O)c1ccc2cc(C(=O)OCC)[nH]c2c1.Nc1cccnc1.O=C(Nc1cccnc1)c1ccc2cc3n(c2c1)CCCC3=O.O=C(O)c1ccc2cc3n(c2c1)CCCC3=O
• InChI: InChI=1S/C18H15N3O2.C14H15NO4.C13H11NO3.C6H11BrO2.C5H6N2/c22-17-4-2-8-21-15-10-13(6-5-12(15)9-16(17)21)18(23)20-14-3-1-7-19-11-14;1-3-18-13(16)10-6-5-9-7-12(14(17)19-4-2)15-11(9)8-10;15-12-2-1-5-14-10-7-9(13(16)17)4-3-8(10)6-11(12)14;1-2-9-6(8)4-3-5-7;6-5-2-1-3-7-4-5/h1,3,5-7,9-11H,2,4,8H2,(H,20,23);5-8,15H,3-4H2,1-2H3;3-4,6-7H,1-2,5H2,(H,16,17);2-5H2,1H3;1-4H,6H2
• InChIKey: VKUXRGAXDZVVTG-UHFFFAOYSA-N
• XLogP: 10.49
• TPSA: 256.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.02
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 1H-indole-2,6-dicarboxylate;ethyl 4-bromobutanoate;9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-3-carboxylic acid;9-oxo-N-pyridin-3-yl-7,8-dihydro-6H-pyrido[1,2-a]indole-3-carboxamide;pyridin-3-amine?

The IUPAC name of diethyl 1H-indole-2,6-dicarboxylate;ethyl 4-bromobutanoate;9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-3-carboxylic acid;9-oxo-N-pyridin-3-yl-7,8-dihydro-6H-pyrido[1,2-a]indole-3-carboxamide;pyridin-3-amine (CID 161326341) is diethyl 1H-indole-2,6-dicarboxylate;ethyl 4-bromobutanoate;9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-3-carboxylic acid;9-oxo-N-pyridin-3-yl-7,8-dihydro-6H-pyrido[1,2-a]indole-3-carboxamide;pyridin-3-amine.

What is the SMILES notation for diethyl 1H-indole-2,6-dicarboxylate;ethyl 4-bromobutanoate;9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-3-carboxylic acid;9-oxo-N-pyridin-3-yl-7,8-dihydro-6H-pyrido[1,2-a]indole-3-carboxamide;pyridin-3-amine?

The canonical SMILES for diethyl 1H-indole-2,6-dicarboxylate;ethyl 4-bromobutanoate;9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-3-carboxylic acid;9-oxo-N-pyridin-3-yl-7,8-dihydro-6H-pyrido[1,2-a]indole-3-carboxamide;pyridin-3-amine is CCOC(=O)CCCBr.CCOC(=O)c1ccc2cc(C(=O)OCC)[nH]c2c1.Nc1cccnc1.O=C(Nc1cccnc1)c1ccc2cc3n(c2c1)CCCC3=O.O=C(O)c1ccc2cc3n(c2c1)CCCC3=O.

What is the InChIKey of diethyl 1H-indole-2,6-dicarboxylate;ethyl 4-bromobutanoate;9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-3-carboxylic acid;9-oxo-N-pyridin-3-yl-7,8-dihydro-6H-pyrido[1,2-a]indole-3-carboxamide;pyridin-3-amine?

The InChIKey is VKUXRGAXDZVVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2.C14H15NO4.C13H11NO3.C6H11BrO2.C5H6N2/c22-17-4-2-8-21-15-10-13(6-5-12(15)9-16(17)21)18(23)20-14-3-1-7-19-11-14;1-3-18-13(16)10-6-5-9-7-12(14(17)19-4-2)15-11(9)8-10;15-12-2-1-5-14-10-7-9(13(16)17)4-3-8(10)6-11(12)14;1-2-9-6(8)4-3-5-7;6-5-2-1-3-7-4-5/h1,3,5-7,9-11H,2,4,8H2,(H,20,23);5-8,15H,3-4H2,1-2H3;3-4,6-7H,1-2,5H2,(H,16,17);2-5H2,1H3;1-4H,6H2.

What are the key properties of diethyl 1H-indole-2,6-dicarboxylate;ethyl 4-bromobutanoate;9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-3-carboxylic acid;9-oxo-N-pyridin-3-yl-7,8-dihydro-6H-pyrido[1,2-a]indole-3-carboxamide;pyridin-3-amine?

diethyl 1H-indole-2,6-dicarboxylate;ethyl 4-bromobutanoate;9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-3-carboxylic acid;9-oxo-N-pyridin-3-yl-7,8-dihydro-6H-pyrido[1,2-a]indole-3-carboxamide;pyridin-3-amine has a molecular weight of 1085.02 g/mol, XLogP of 10.49, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 1H-indole-2,6-dicarboxylate;ethyl 4-bromobutanoate;9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-3-carboxylic acid;9-oxo-N-pyridin-3-yl-7,8-dihydro-6H-pyrido[1,2-a]indole-3-carboxamide;pyridin-3-amine is sourced from PubChem (CID 161326341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).