acetonitrile;[3-[2-[(1E,3E)-1-amino-6-(dimethylamino)-4-methylhexa-1,3-dien-2-yl]-1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane

C42H64N6O4 — CID 156736826

IUPACacetonitrile;[3-[2-[(1E,3E)-1-amino-6-(dimethylamino)-4-methylhexa-1,3-dien-2-yl]-1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane
SMILESCC.CC#N.CCn1c(C(/C=C(\C)CCN(C)C)=C/N)c(CC(C)(C)COC=O)c2cc(-c3cc(O)cc(CCC(=O)CCCCNN)c3)ccc21
InChIInChI=1S/C38H55N5O4.C2H3N.C2H6/c1-7-43-36-14-12-29(30-19-28(20-33(46)21-30)11-13-32(45)10-8-9-16-41-40)22-34(36)35(23-38(3,4)25-47-26-44)37(43)31(24-39)18-27(2)15-17-42(5)6;1-2-3;1-2/h12,14,18-22,24,26,41,46H,7-11,13,15-17,23,25,39-40H2,1-6H3;1H3;1-2H3/b27-18+,31-24+;;
InChIKeyHIUMFTYOSAUYTO-MNDGYSRKSA-N
MW717.01 g/mol
LogP7.66
Rot. Bonds20

About acetonitrile;[3-[2-[(1E,3E)-1-amino-6-(dimethylamino)-4-methylhexa-1,3-dien-2-yl]-1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane

acetonitrile;[3-[2-[(1E,3E)-1-amino-6-(dimethylamino)-4-methylhexa-1,3-dien-2-yl]-1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane (PubChem CID 156736826) has the molecular formula C42H64N6O4 and a molecular weight of 717.01 g/mol. Its IUPAC name is acetonitrile;[3-[2-[(1E,3E)-1-amino-6-(dimethylamino)-4-methylhexa-1,3-dien-2-yl]-1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane.

Molecular Properties

Compound Nameacetonitrile;[3-[2-[(1E,3E)-1-amino-6-(dimethylamino)-4-methylhexa-1,3-dien-2-yl]-1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane
PubChem CID156736826
Molecular FormulaC42H64N6O4
Molecular Weight717.01 g/mol
Exact Mass716.50
IUPAC Nameacetonitrile;[3-[2-[(1E,3E)-1-amino-6-(dimethylamino)-4-methylhexa-1,3-dien-2-yl]-1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane
SMILESCC.CC#N.CCn1c(C(/C=C(\C)CCN(C)C)=C/N)c(CC(C)(C)COC=O)c2cc(-c3cc(O)cc(CCC(=O)CCCCNN)c3)ccc21
InChIInChI=1S/C38H55N5O4.C2H3N.C2H6/c1-7-43-36-14-12-29(30-19-28(20-33(46)21-30)11-13-32(45)10-8-9-16-41-40)22-34(36)35(23-38(3,4)25-47-26-44)37(43)31(24-39)18-27(2)15-17-42(5)6;1-2-3;1-2/h12,14,18-22,24,26,41,46H,7-11,13,15-17,23,25,39-40H2,1-6H3;1H3;1-2H3/b27-18+,31-24+;;
InChIKeyHIUMFTYOSAUYTO-MNDGYSRKSA-N
XLogP7.66
TPSA159.63 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.01
LogP ≤ 57.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze acetonitrile;[3-[2-[(1E,3E)-1-amino-6-(dimethylamino)-4-methylhexa-1,3-dien-2-yl]-1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;[3-[2-[(1E,3E)-1-amino-6-(dimethylamino)-4-methylhexa-1,3-dien-2-yl]-1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane?
The IUPAC name of acetonitrile;[3-[2-[(1E,3E)-1-amino-6-(dimethylamino)-4-methylhexa-1,3-dien-2-yl]-1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane (CID 156736826) is acetonitrile;[3-[2-[(1E,3E)-1-amino-6-(dimethylamino)-4-methylhexa-1,3-dien-2-yl]-1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane.
What is the SMILES notation for acetonitrile;[3-[2-[(1E,3E)-1-amino-6-(dimethylamino)-4-methylhexa-1,3-dien-2-yl]-1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane?
The canonical SMILES for acetonitrile;[3-[2-[(1E,3E)-1-amino-6-(dimethylamino)-4-methylhexa-1,3-dien-2-yl]-1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane is CC.CC#N.CCn1c(C(/C=C(\C)CCN(C)C)=C/N)c(CC(C)(C)COC=O)c2cc(-c3cc(O)cc(CCC(=O)CCCCNN)c3)ccc21.
What is the InChIKey of acetonitrile;[3-[2-[(1E,3E)-1-amino-6-(dimethylamino)-4-methylhexa-1,3-dien-2-yl]-1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane?
The InChIKey is HIUMFTYOSAUYTO-MNDGYSRKSA-N. The full InChI is InChI=1S/C38H55N5O4.C2H3N.C2H6/c1-7-43-36-14-12-29(30-19-28(20-33(46)21-30)11-13-32(45)10-8-9-16-41-40)22-34(36)35(23-38(3,4)25-47-26-44)37(43)31(24-39)18-27(2)15-17-42(5)6;1-2-3;1-2/h12,14,18-22,24,26,41,46H,7-11,13,15-17,23,25,39-40H2,1-6H3;1H3;1-2H3/b27-18+,31-24+;;.
What are the key properties of acetonitrile;[3-[2-[(1E,3E)-1-amino-6-(dimethylamino)-4-methylhexa-1,3-dien-2-yl]-1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane?
acetonitrile;[3-[2-[(1E,3E)-1-amino-6-(dimethylamino)-4-methylhexa-1,3-dien-2-yl]-1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane has a molecular weight of 717.01 g/mol, XLogP of 7.66, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;[3-[2-[(1E,3E)-1-amino-6-(dimethylamino)-4-methylhexa-1,3-dien-2-yl]-1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane is sourced from PubChem (CID 156736826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).