(E)-(2-cyano-2-oxoethylidene)-(2,3-dimethyldiazetidine-1-carbonyl)-methylazanium;ethane;[3-[1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;propane;prop-2-enal

C53H77N8O8+ — CID 166144472

IUPAC(E)-(2-cyano-2-oxoethylidene)-(2,3-dimethyldiazetidine-1-carbonyl)-methylazanium;ethane;[3-[1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;propane;prop-2-enal
SMILESC=CC=O.CC.CC1CN(C(=O)/[N+](C)=C/C(=O)C#N)N1C.CCC.CCn1c(-c2cccnc2COC)c(CC(C)(C)COC=O)c2cc(-c3cc(O)cc(CCC(=O)CCCCNN)c3)ccc21
InChIInChI=1S/C36H46N4O5.C9H13N4O2.C3H4O.C3H8.C2H6/c1-5-40-34-14-12-26(27-17-25(18-29(43)19-27)11-13-28(42)9-6-7-16-39-37)20-31(34)32(21-36(2,3)23-45-24-41)35(40)30-10-8-15-38-33(30)22-44-4;1-7-5-13(12(7)3)9(15)11(2)6-8(14)4-10;1-2-3-4;1-3-2;1-2/h8,10,12,14-15,17-20,24,39,43H,5-7,9,11,13,16,21-23,37H2,1-4H3;6-7H,5H2,1-3H3;2-3H,1H2;3H2,1-2H3;1-2H3/q;+1;;;/b;11-6+;;;
InChIKeyUSUQJEFUKSEZFE-QDJYJTHTSA-N
MW954.25 g/mol
LogP8.40
Rot. Bonds20

About (E)-(2-cyano-2-oxoethylidene)-(2,3-dimethyldiazetidine-1-carbonyl)-methylazanium;ethane;[3-[1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;propane;prop-2-enal

(E)-(2-cyano-2-oxoethylidene)-(2,3-dimethyldiazetidine-1-carbonyl)-methylazanium;ethane;[3-[1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;propane;prop-2-enal (PubChem CID 166144472) has the molecular formula C53H77N8O8+ and a molecular weight of 954.25 g/mol. Its IUPAC name is (E)-(2-cyano-2-oxoethylidene)-(2,3-dimethyldiazetidine-1-carbonyl)-methylazanium;ethane;[3-[1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;propane;prop-2-enal.

Molecular Properties

Compound Name(E)-(2-cyano-2-oxoethylidene)-(2,3-dimethyldiazetidine-1-carbonyl)-methylazanium;ethane;[3-[1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;propane;prop-2-enal
PubChem CID166144472
Molecular FormulaC53H77N8O8+
Molecular Weight954.25 g/mol
Exact Mass953.59
IUPAC Name(E)-(2-cyano-2-oxoethylidene)-(2,3-dimethyldiazetidine-1-carbonyl)-methylazanium;ethane;[3-[1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;propane;prop-2-enal
SMILESC=CC=O.CC.CC1CN(C(=O)/[N+](C)=C/C(=O)C#N)N1C.CCC.CCn1c(-c2cccnc2COC)c(CC(C)(C)COC=O)c2cc(-c3cc(O)cc(CCC(=O)CCCCNN)c3)ccc21
InChIInChI=1S/C36H46N4O5.C9H13N4O2.C3H4O.C3H8.C2H6/c1-5-40-34-14-12-26(27-17-25(18-29(43)19-27)11-13-28(42)9-6-7-16-39-37)20-31(34)32(21-36(2,3)23-45-24-41)35(40)30-10-8-15-38-33(30)22-44-4;1-7-5-13(12(7)3)9(15)11(2)6-8(14)4-10;1-2-3-4;1-3-2;1-2/h8,10,12,14-15,17-20,24,39,43H,5-7,9,11,13,16,21-23,37H2,1-4H3;6-7H,5H2,1-3H3;2-3H,1H2;3H2,1-2H3;1-2H3/q;+1;;;/b;11-6+;;;
InChIKeyUSUQJEFUKSEZFE-QDJYJTHTSA-N
XLogP8.40
TPSA213.19 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500954.25
LogP ≤ 58.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_cyanide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (E)-(2-cyano-2-oxoethylidene)-(2,3-dimethyldiazetidine-1-carbonyl)-methylazanium;ethane;[3-[1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;propane;prop-2-enal with MolForge

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Related Compounds

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
[3-[1-ethyl-5-[3-hydroxy-5-(7-oxoheptyl)phenyl]-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
CID 166115835
N-(2-cyano-4-methylpent-1-en-3-yl)-N-methylformamide;[3-[5-[3-[3-(4,5-dihydro-3H-pyridazin-2-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(hydroxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;(E)-2-(pyrrolidine-1-carbonyl)but-2-enenitrile
CID 169183530
CID 166144085
CID 166144085
[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
CID 166115460
N-[1-(diazinan-1-yl)-3-[3-[3-(3-ethenoxy-2,2-dimethylpropyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-5-hydroxyphenyl]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide
CID 166145388
[3-[5-[3-[2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-[(3R)-3-methyldiazinan-1-yl]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;propane
CID 171516529
[3-[1-ethyl-5-[3-hydroxy-5-[3-[(3R)-3-methyldiazinan-1-yl]-2-[[3-methyl-2-[methyl-(1-methylpyrrolidine-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
CID 171517116
7-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(2-methoxyethyl)phenyl]indol-5-yl]-5-hydroxyphenyl]-2-methylheptanal
CID 156736573
[3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(1-methylazetidin-3-yl)oxycarbonylamino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
CID 166145469
[3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(4-prop-2-enoylpiperazine-1-carbonyl)amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
CID 168983242
3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(methoxymethyl)phenyl]indol-5-yl]-5-nitrophenyl]propanoic acid
CID 175766130

Frequently Asked Questions

What is the IUPAC name of (E)-(2-cyano-2-oxoethylidene)-(2,3-dimethyldiazetidine-1-carbonyl)-methylazanium;ethane;[3-[1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;propane;prop-2-enal?
The IUPAC name of (E)-(2-cyano-2-oxoethylidene)-(2,3-dimethyldiazetidine-1-carbonyl)-methylazanium;ethane;[3-[1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;propane;prop-2-enal (CID 166144472) is (E)-(2-cyano-2-oxoethylidene)-(2,3-dimethyldiazetidine-1-carbonyl)-methylazanium;ethane;[3-[1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;propane;prop-2-enal.
What is the SMILES notation for (E)-(2-cyano-2-oxoethylidene)-(2,3-dimethyldiazetidine-1-carbonyl)-methylazanium;ethane;[3-[1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;propane;prop-2-enal?
The canonical SMILES for (E)-(2-cyano-2-oxoethylidene)-(2,3-dimethyldiazetidine-1-carbonyl)-methylazanium;ethane;[3-[1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;propane;prop-2-enal is C=CC=O.CC.CC1CN(C(=O)/[N+](C)=C/C(=O)C#N)N1C.CCC.CCn1c(-c2cccnc2COC)c(CC(C)(C)COC=O)c2cc(-c3cc(O)cc(CCC(=O)CCCCNN)c3)ccc21.
What is the InChIKey of (E)-(2-cyano-2-oxoethylidene)-(2,3-dimethyldiazetidine-1-carbonyl)-methylazanium;ethane;[3-[1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;propane;prop-2-enal?
The InChIKey is USUQJEFUKSEZFE-QDJYJTHTSA-N. The full InChI is InChI=1S/C36H46N4O5.C9H13N4O2.C3H4O.C3H8.C2H6/c1-5-40-34-14-12-26(27-17-25(18-29(43)19-27)11-13-28(42)9-6-7-16-39-37)20-31(34)32(21-36(2,3)23-45-24-41)35(40)30-10-8-15-38-33(30)22-44-4;1-7-5-13(12(7)3)9(15)11(2)6-8(14)4-10;1-2-3-4;1-3-2;1-2/h8,10,12,14-15,17-20,24,39,43H,5-7,9,11,13,16,21-23,37H2,1-4H3;6-7H,5H2,1-3H3;2-3H,1H2;3H2,1-2H3;1-2H3/q;+1;;;/b;11-6+;;;.
What are the key properties of (E)-(2-cyano-2-oxoethylidene)-(2,3-dimethyldiazetidine-1-carbonyl)-methylazanium;ethane;[3-[1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;propane;prop-2-enal?
(E)-(2-cyano-2-oxoethylidene)-(2,3-dimethyldiazetidine-1-carbonyl)-methylazanium;ethane;[3-[1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;propane;prop-2-enal has a molecular weight of 954.25 g/mol, XLogP of 8.40, 20 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-(2-cyano-2-oxoethylidene)-(2,3-dimethyldiazetidine-1-carbonyl)-methylazanium;ethane;[3-[1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;propane;prop-2-enal is sourced from PubChem (CID 166144472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).