acetonitrile;ethane;[3-[1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]-2-[2-(1-methoxypropyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate

C42H59N5O5 — CID 166115653

About acetonitrile;ethane;[3-[1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]-2-[2-(1-methoxypropyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate

acetonitrile;ethane;[3-[1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]-2-[2-(1-methoxypropyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate (PubChem CID 166115653) has the molecular formula C42H59N5O5 and a molecular weight of 713.96 g/mol. Its IUPAC name is acetonitrile;ethane;[3-[1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]-2-[2-(1-methoxypropyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate.

Molecular Properties

• Compound Name: acetonitrile;ethane;[3-[1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]-2-[2-(1-methoxypropyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
• PubChem CID: 166115653
• Molecular Formula: C42H59N5O5
• Molecular Weight: 713.96 g/mol
• Exact Mass: 713.45
• IUPAC Name: acetonitrile;ethane;[3-[1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]-2-[2-(1-methoxypropyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
• SMILES: CC.CC#N.CCC(OC)c1ncccc1-c1c(CC(C)(C)COC=O)c2cc(-c3cc(O)cc(CCC(=O)CCCCNN)c3)ccc2n1CC
• InChI: InChI=1S/C38H50N4O5.C2H3N.C2H6/c1-6-35(46-5)36-31(12-10-17-40-36)37-33(23-38(3,4)24-47-25-43)32-22-27(14-16-34(32)42(37)7-2)28-19-26(20-30(45)21-28)13-15-29(44)11-8-9-18-41-39;1-2-3;1-2/h10,12,14,16-17,19-22,25,35,41,45H,6-9,11,13,15,18,23-24,39H2,1-5H3;1H3;1-2H3
• InChIKey: QQGSHDXVMKOJJQ-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 152.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.96
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetonitrile;ethane;[3-[1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]-2-[2-(1-methoxypropyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The IUPAC name of acetonitrile;ethane;[3-[1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]-2-[2-(1-methoxypropyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate (CID 166115653) is acetonitrile;ethane;[3-[1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]-2-[2-(1-methoxypropyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate.

What is the SMILES notation for acetonitrile;ethane;[3-[1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]-2-[2-(1-methoxypropyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The canonical SMILES for acetonitrile;ethane;[3-[1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]-2-[2-(1-methoxypropyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate is CC.CC#N.CCC(OC)c1ncccc1-c1c(CC(C)(C)COC=O)c2cc(-c3cc(O)cc(CCC(=O)CCCCNN)c3)ccc2n1CC.

What is the InChIKey of acetonitrile;ethane;[3-[1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]-2-[2-(1-methoxypropyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The InChIKey is QQGSHDXVMKOJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N4O5.C2H3N.C2H6/c1-6-35(46-5)36-31(12-10-17-40-36)37-33(23-38(3,4)24-47-25-43)32-22-27(14-16-34(32)42(37)7-2)28-19-26(20-30(45)21-28)13-15-29(44)11-8-9-18-41-39;1-2-3;1-2/h10,12,14,16-17,19-22,25,35,41,45H,6-9,11,13,15,18,23-24,39H2,1-5H3;1H3;1-2H3.

What are the key properties of acetonitrile;ethane;[3-[1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]-2-[2-(1-methoxypropyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

acetonitrile;ethane;[3-[1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]-2-[2-(1-methoxypropyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate has a molecular weight of 713.96 g/mol, XLogP of 8.63, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;ethane;[3-[1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]-2-[2-(1-methoxypropyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate is sourced from PubChem (CID 166115653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).