2-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-6-methyl-8H-[1,3,2]dioxaborolo[4,5-h]chromen-7-yl]-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]ethanone

C45H48BN5O5 — CID 123580434

About 2-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-6-methyl-8H-[1,3,2]dioxaborolo[4,5-h]chromen-7-yl]-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]ethanone

2-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-6-methyl-8H-[1,3,2]dioxaborolo[4,5-h]chromen-7-yl]-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]ethanone (PubChem CID 123580434) has the molecular formula C45H48BN5O5 and a molecular weight of 749.72 g/mol. Its IUPAC name is 2-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-6-methyl-8H-[1,3,2]dioxaborolo[4,5-h]chromen-7-yl]-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-6-methyl-8H-[1,3,2]dioxaborolo[4,5-h]chromen-7-yl]-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]ethanone
• PubChem CID: 123580434
• Molecular Formula: C45H48BN5O5
• Molecular Weight: 749.72 g/mol
• Exact Mass: 749.37
• IUPAC Name: 2-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-6-methyl-8H-[1,3,2]dioxaborolo[4,5-h]chromen-7-yl]-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]ethanone
• SMILES: CC1=C(CC(=O)N2CCC(c3cccc(CN)c3)CC2)COc2c1ccc1c2OB(c2cccc3[nH]c(C(=O)N4CCC(c5cccc(CN)c5)CC4)cc23)O1
• InChI: InChI=1S/C45H48BN5O5/c1-28-35(23-42(52)50-17-13-31(14-18-50)33-7-2-5-29(21-33)25-47)27-54-43-36(28)11-12-41-44(43)56-46(55-41)38-9-4-10-39-37(38)24-40(49-39)45(53)51-19-15-32(16-20-51)34-8-3-6-30(22-34)26-48/h2-12,21-22,24,31-32,49H,13-20,23,25-27,47-48H2,1H3
• InChIKey: MTYDUHOLFVUFIA-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 136.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.72
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-6-methyl-8H-[1,3,2]dioxaborolo[4,5-h]chromen-7-yl]-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]ethanone?

The IUPAC name of 2-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-6-methyl-8H-[1,3,2]dioxaborolo[4,5-h]chromen-7-yl]-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]ethanone (CID 123580434) is 2-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-6-methyl-8H-[1,3,2]dioxaborolo[4,5-h]chromen-7-yl]-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-6-methyl-8H-[1,3,2]dioxaborolo[4,5-h]chromen-7-yl]-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-6-methyl-8H-[1,3,2]dioxaborolo[4,5-h]chromen-7-yl]-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]ethanone is CC1=C(CC(=O)N2CCC(c3cccc(CN)c3)CC2)COc2c1ccc1c2OB(c2cccc3[nH]c(C(=O)N4CCC(c5cccc(CN)c5)CC4)cc23)O1.

What is the InChIKey of 2-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-6-methyl-8H-[1,3,2]dioxaborolo[4,5-h]chromen-7-yl]-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]ethanone?

The InChIKey is MTYDUHOLFVUFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48BN5O5/c1-28-35(23-42(52)50-17-13-31(14-18-50)33-7-2-5-29(21-33)25-47)27-54-43-36(28)11-12-41-44(43)56-46(55-41)38-9-4-10-39-37(38)24-40(49-39)45(53)51-19-15-32(16-20-51)34-8-3-6-30(22-34)26-48/h2-12,21-22,24,31-32,49H,13-20,23,25-27,47-48H2,1H3.

What are the key properties of 2-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-6-methyl-8H-[1,3,2]dioxaborolo[4,5-h]chromen-7-yl]-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]ethanone?

2-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-6-methyl-8H-[1,3,2]dioxaborolo[4,5-h]chromen-7-yl]-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]ethanone has a molecular weight of 749.72 g/mol, XLogP of 6.23, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-6-methyl-8H-[1,3,2]dioxaborolo[4,5-h]chromen-7-yl]-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 123580434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).