methanamine;methyl 7-[4-[2-[formyl(methyl)amino]ethyl]-1H-indole-2-carbonyl]-5-hydroxy-9,10-dihydro-8H-4,7-phenanthroline-2-carboxylate;propane

C31H39N5O5 — CID 142095451

About methanamine;methyl 7-[4-[2-[formyl(methyl)amino]ethyl]-1H-indole-2-carbonyl]-5-hydroxy-9,10-dihydro-8H-4,7-phenanthroline-2-carboxylate;propane

methanamine;methyl 7-[4-[2-[formyl(methyl)amino]ethyl]-1H-indole-2-carbonyl]-5-hydroxy-9,10-dihydro-8H-4,7-phenanthroline-2-carboxylate;propane (PubChem CID 142095451) has the molecular formula C31H39N5O5 and a molecular weight of 561.68 g/mol. Its IUPAC name is methanamine;methyl 7-[4-[2-[formyl(methyl)amino]ethyl]-1H-indole-2-carbonyl]-5-hydroxy-9,10-dihydro-8H-4,7-phenanthroline-2-carboxylate;propane.

Molecular Properties

• Compound Name: methanamine;methyl 7-[4-[2-[formyl(methyl)amino]ethyl]-1H-indole-2-carbonyl]-5-hydroxy-9,10-dihydro-8H-4,7-phenanthroline-2-carboxylate;propane
• PubChem CID: 142095451
• Molecular Formula: C31H39N5O5
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.30
• IUPAC Name: methanamine;methyl 7-[4-[2-[formyl(methyl)amino]ethyl]-1H-indole-2-carbonyl]-5-hydroxy-9,10-dihydro-8H-4,7-phenanthroline-2-carboxylate;propane
• SMILES: CCC.CN.COC(=O)c1cnc2c(O)cc3c(c2c1)CCCN3C(=O)c1cc2c(CCN(C)C=O)cccc2[nH]1
• InChI: InChI=1S/C27H26N4O5.C3H8.CH5N/c1-30(15-32)10-8-16-5-3-7-21-19(16)12-22(29-21)26(34)31-9-4-6-18-20-11-17(27(35)36-2)14-28-25(20)24(33)13-23(18)31;1-3-2;1-2/h3,5,7,11-15,29,33H,4,6,8-10H2,1-2H3;3H2,1-2H3;2H2,1H3
• InChIKey: XJHBQAPBGCVLAF-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 141.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methanamine;methyl 7-[4-[2-[formyl(methyl)amino]ethyl]-1H-indole-2-carbonyl]-5-hydroxy-9,10-dihydro-8H-4,7-phenanthroline-2-carboxylate;propane?

The IUPAC name of methanamine;methyl 7-[4-[2-[formyl(methyl)amino]ethyl]-1H-indole-2-carbonyl]-5-hydroxy-9,10-dihydro-8H-4,7-phenanthroline-2-carboxylate;propane (CID 142095451) is methanamine;methyl 7-[4-[2-[formyl(methyl)amino]ethyl]-1H-indole-2-carbonyl]-5-hydroxy-9,10-dihydro-8H-4,7-phenanthroline-2-carboxylate;propane.

What is the SMILES notation for methanamine;methyl 7-[4-[2-[formyl(methyl)amino]ethyl]-1H-indole-2-carbonyl]-5-hydroxy-9,10-dihydro-8H-4,7-phenanthroline-2-carboxylate;propane?

The canonical SMILES for methanamine;methyl 7-[4-[2-[formyl(methyl)amino]ethyl]-1H-indole-2-carbonyl]-5-hydroxy-9,10-dihydro-8H-4,7-phenanthroline-2-carboxylate;propane is CCC.CN.COC(=O)c1cnc2c(O)cc3c(c2c1)CCCN3C(=O)c1cc2c(CCN(C)C=O)cccc2[nH]1.

What is the InChIKey of methanamine;methyl 7-[4-[2-[formyl(methyl)amino]ethyl]-1H-indole-2-carbonyl]-5-hydroxy-9,10-dihydro-8H-4,7-phenanthroline-2-carboxylate;propane?

The InChIKey is XJHBQAPBGCVLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5.C3H8.CH5N/c1-30(15-32)10-8-16-5-3-7-21-19(16)12-22(29-21)26(34)31-9-4-6-18-20-11-17(27(35)36-2)14-28-25(20)24(33)13-23(18)31;1-3-2;1-2/h3,5,7,11-15,29,33H,4,6,8-10H2,1-2H3;3H2,1-2H3;2H2,1H3.

What are the key properties of methanamine;methyl 7-[4-[2-[formyl(methyl)amino]ethyl]-1H-indole-2-carbonyl]-5-hydroxy-9,10-dihydro-8H-4,7-phenanthroline-2-carboxylate;propane?

methanamine;methyl 7-[4-[2-[formyl(methyl)amino]ethyl]-1H-indole-2-carbonyl]-5-hydroxy-9,10-dihydro-8H-4,7-phenanthroline-2-carboxylate;propane has a molecular weight of 561.68 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methanamine;methyl 7-[4-[2-[formyl(methyl)amino]ethyl]-1H-indole-2-carbonyl]-5-hydroxy-9,10-dihydro-8H-4,7-phenanthroline-2-carboxylate;propane is sourced from PubChem (CID 142095451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).