2-amino-3-[6-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-hydroperoxy-2,2-dimethylpropyl)indol-5-yl]-4-oxo-1H-pyridin-2-yl]propanal

C38H50N6O5 — CID 177219804

About 2-amino-3-[6-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-hydroperoxy-2,2-dimethylpropyl)indol-5-yl]-4-oxo-1H-pyridin-2-yl]propanal

2-amino-3-[6-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-hydroperoxy-2,2-dimethylpropyl)indol-5-yl]-4-oxo-1H-pyridin-2-yl]propanal (PubChem CID 177219804) has the molecular formula C38H50N6O5 and a molecular weight of 670.86 g/mol. Its IUPAC name is 2-amino-3-[6-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-hydroperoxy-2,2-dimethylpropyl)indol-5-yl]-4-oxo-1H-pyridin-2-yl]propanal.

Molecular Properties

• Compound Name: 2-amino-3-[6-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-hydroperoxy-2,2-dimethylpropyl)indol-5-yl]-4-oxo-1H-pyridin-2-yl]propanal
• PubChem CID: 177219804
• Molecular Formula: C38H50N6O5
• Molecular Weight: 670.86 g/mol
• Exact Mass: 670.38
• IUPAC Name: 2-amino-3-[6-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-hydroperoxy-2,2-dimethylpropyl)indol-5-yl]-4-oxo-1H-pyridin-2-yl]propanal
• SMILES: CCn1c(-c2cc(N3CCN(C4CC4)CC3)cnc2C(C)OC)c(CC(C)(C)COO)c2cc(-c3cc(=O)cc(CC(N)C=O)[nH]3)ccc21
• InChI: InChI=1S/C38H50N6O5/c1-6-44-35-10-7-25(34-19-30(46)17-27(41-34)16-26(39)22-45)15-31(35)33(20-38(3,4)23-49-47)37(44)32-18-29(21-40-36(32)24(2)48-5)43-13-11-42(12-14-43)28-8-9-28/h7,10,15,17-19,21-22,24,26,28,47H,6,8-9,11-14,16,20,23,39H2,1-5H3,(H,41,46)
• InChIKey: OYBWHMQHMYUIPR-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 138.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.86
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[6-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-hydroperoxy-2,2-dimethylpropyl)indol-5-yl]-4-oxo-1H-pyridin-2-yl]propanal?

The IUPAC name of 2-amino-3-[6-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-hydroperoxy-2,2-dimethylpropyl)indol-5-yl]-4-oxo-1H-pyridin-2-yl]propanal (CID 177219804) is 2-amino-3-[6-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-hydroperoxy-2,2-dimethylpropyl)indol-5-yl]-4-oxo-1H-pyridin-2-yl]propanal.

What is the SMILES notation for 2-amino-3-[6-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-hydroperoxy-2,2-dimethylpropyl)indol-5-yl]-4-oxo-1H-pyridin-2-yl]propanal?

The canonical SMILES for 2-amino-3-[6-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-hydroperoxy-2,2-dimethylpropyl)indol-5-yl]-4-oxo-1H-pyridin-2-yl]propanal is CCn1c(-c2cc(N3CCN(C4CC4)CC3)cnc2C(C)OC)c(CC(C)(C)COO)c2cc(-c3cc(=O)cc(CC(N)C=O)[nH]3)ccc21.

What is the InChIKey of 2-amino-3-[6-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-hydroperoxy-2,2-dimethylpropyl)indol-5-yl]-4-oxo-1H-pyridin-2-yl]propanal?

The InChIKey is OYBWHMQHMYUIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N6O5/c1-6-44-35-10-7-25(34-19-30(46)17-27(41-34)16-26(39)22-45)15-31(35)33(20-38(3,4)23-49-47)37(44)32-18-29(21-40-36(32)24(2)48-5)43-13-11-42(12-14-43)28-8-9-28/h7,10,15,17-19,21-22,24,26,28,47H,6,8-9,11-14,16,20,23,39H2,1-5H3,(H,41,46).

What are the key properties of 2-amino-3-[6-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-hydroperoxy-2,2-dimethylpropyl)indol-5-yl]-4-oxo-1H-pyridin-2-yl]propanal?

2-amino-3-[6-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-hydroperoxy-2,2-dimethylpropyl)indol-5-yl]-4-oxo-1H-pyridin-2-yl]propanal has a molecular weight of 670.86 g/mol, XLogP of 5.20, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[6-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-hydroperoxy-2,2-dimethylpropyl)indol-5-yl]-4-oxo-1H-pyridin-2-yl]propanal is sourced from PubChem (CID 177219804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).