ethane;N-[2-[3-ethyl-1-(3-nitrobenzoyl)-2H-indol-3-yl]ethyl]-2-methylprop-2-enamide;(E)-2-nitropent-2-ene

C30H40N4O6 — CID 143074271

IUPACethane;N-[2-[3-ethyl-1-(3-nitrobenzoyl)-2H-indol-3-yl]ethyl]-2-methylprop-2-enamide;(E)-2-nitropent-2-ene
SMILESC=C(C)C(=O)NCCC1(CC)CN(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21.CC.CC/C=C(\C)[N+](=O)[O-]
InChIInChI=1S/C23H25N3O4.C5H9NO2.C2H6/c1-4-23(12-13-24-21(27)16(2)3)15-25(20-11-6-5-10-19(20)23)22(28)17-8-7-9-18(14-17)26(29)30;1-3-4-5(2)6(7)8;1-2/h5-11,14H,2,4,12-13,15H2,1,3H3,(H,24,27);4H,3H2,1-2H3;1-2H3/b;5-4+;
InChIKeyBBRFWFMEALZVTL-YHVJRZKVSA-N
MW552.67 g/mol
LogP6.59
Rot. Bonds9

About ethane;N-[2-[3-ethyl-1-(3-nitrobenzoyl)-2H-indol-3-yl]ethyl]-2-methylprop-2-enamide;(E)-2-nitropent-2-ene

ethane;N-[2-[3-ethyl-1-(3-nitrobenzoyl)-2H-indol-3-yl]ethyl]-2-methylprop-2-enamide;(E)-2-nitropent-2-ene (PubChem CID 143074271) has the molecular formula C30H40N4O6 and a molecular weight of 552.67 g/mol. Its IUPAC name is ethane;N-[2-[3-ethyl-1-(3-nitrobenzoyl)-2H-indol-3-yl]ethyl]-2-methylprop-2-enamide;(E)-2-nitropent-2-ene.

Molecular Properties

Compound Nameethane;N-[2-[3-ethyl-1-(3-nitrobenzoyl)-2H-indol-3-yl]ethyl]-2-methylprop-2-enamide;(E)-2-nitropent-2-ene
PubChem CID143074271
Molecular FormulaC30H40N4O6
Molecular Weight552.67 g/mol
Exact Mass552.29
IUPAC Nameethane;N-[2-[3-ethyl-1-(3-nitrobenzoyl)-2H-indol-3-yl]ethyl]-2-methylprop-2-enamide;(E)-2-nitropent-2-ene
SMILESC=C(C)C(=O)NCCC1(CC)CN(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21.CC.CC/C=C(\C)[N+](=O)[O-]
InChIInChI=1S/C23H25N3O4.C5H9NO2.C2H6/c1-4-23(12-13-24-21(27)16(2)3)15-25(20-11-6-5-10-19(20)23)22(28)17-8-7-9-18(14-17)26(29)30;1-3-4-5(2)6(7)8;1-2/h5-11,14H,2,4,12-13,15H2,1,3H3,(H,24,27);4H,3H2,1-2H3;1-2H3/b;5-4+;
InChIKeyBBRFWFMEALZVTL-YHVJRZKVSA-N
XLogP6.59
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.67
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cyclopropane;[3-ethyl-5-fluoro-3-[2-[methyl(propyl)amino]ethyl]-2H-indol-1-yl]-(3-nitrophenyl)methanone
CID 143074143
1,5-diethyl-3,7-bis(3-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 1421177
butane;1,3-dinitrobenzene;bis(2-methylprop-2-enoic acid)
CID 174268515
N-[(E)-1-(butylamino)-3-(3-nitrophenyl)-1-oxobut-2-en-2-yl]benzamide
CID 99899365
1-N,4-N-bis[(E)-1-(3-nitrophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide
CID 175665284
2-methyl-N-(3-nitrophenyl)pent-2-enamide
CID 75895988
3-nitro-N-prop-2-enylbenzamide
CID 2832220
N'-(4-methylphenyl)-N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide
CID 3116853
[2-oxo-2-(propylamino)ethyl] 3-nitrobenzoate
CID 2622523
N-[(E)-3-(2-methoxyethylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6152917
[3-ethyl-3-hydroxy-5-(trifluoromethyl)-1H-pyrazol-2-yl]-(3-nitrophenyl)methanone
CID 4093533
N-ethyl-3-nitro-N-prop-2-enylbenzamide
CID 84558938

Frequently Asked Questions

What is the IUPAC name of ethane;N-[2-[3-ethyl-1-(3-nitrobenzoyl)-2H-indol-3-yl]ethyl]-2-methylprop-2-enamide;(E)-2-nitropent-2-ene?
The IUPAC name of ethane;N-[2-[3-ethyl-1-(3-nitrobenzoyl)-2H-indol-3-yl]ethyl]-2-methylprop-2-enamide;(E)-2-nitropent-2-ene (CID 143074271) is ethane;N-[2-[3-ethyl-1-(3-nitrobenzoyl)-2H-indol-3-yl]ethyl]-2-methylprop-2-enamide;(E)-2-nitropent-2-ene.
What is the SMILES notation for ethane;N-[2-[3-ethyl-1-(3-nitrobenzoyl)-2H-indol-3-yl]ethyl]-2-methylprop-2-enamide;(E)-2-nitropent-2-ene?
The canonical SMILES for ethane;N-[2-[3-ethyl-1-(3-nitrobenzoyl)-2H-indol-3-yl]ethyl]-2-methylprop-2-enamide;(E)-2-nitropent-2-ene is C=C(C)C(=O)NCCC1(CC)CN(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21.CC.CC/C=C(\C)[N+](=O)[O-].
What is the InChIKey of ethane;N-[2-[3-ethyl-1-(3-nitrobenzoyl)-2H-indol-3-yl]ethyl]-2-methylprop-2-enamide;(E)-2-nitropent-2-ene?
The InChIKey is BBRFWFMEALZVTL-YHVJRZKVSA-N. The full InChI is InChI=1S/C23H25N3O4.C5H9NO2.C2H6/c1-4-23(12-13-24-21(27)16(2)3)15-25(20-11-6-5-10-19(20)23)22(28)17-8-7-9-18(14-17)26(29)30;1-3-4-5(2)6(7)8;1-2/h5-11,14H,2,4,12-13,15H2,1,3H3,(H,24,27);4H,3H2,1-2H3;1-2H3/b;5-4+;.
What are the key properties of ethane;N-[2-[3-ethyl-1-(3-nitrobenzoyl)-2H-indol-3-yl]ethyl]-2-methylprop-2-enamide;(E)-2-nitropent-2-ene?
ethane;N-[2-[3-ethyl-1-(3-nitrobenzoyl)-2H-indol-3-yl]ethyl]-2-methylprop-2-enamide;(E)-2-nitropent-2-ene has a molecular weight of 552.67 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[2-[3-ethyl-1-(3-nitrobenzoyl)-2H-indol-3-yl]ethyl]-2-methylprop-2-enamide;(E)-2-nitropent-2-ene is sourced from PubChem (CID 143074271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).