ethyl 2-[3-[(Z)-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylpentanoyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate

C27H30N6O8 — CID 126019046

IUPACethyl 2-[3-[(Z)-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylpentanoyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(/C=N\NC(=O)[C@H](CC(C)C)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C27H30N6O8/c1-5-41-25(34)15-31-17(4)22(21-8-6-7-9-24(21)31)14-28-30-27(36)23(10-16(2)3)29-26(35)18-11-19(32(37)38)13-20(12-18)33(39)40/h6-9,11-14,16,23H,5,10,15H2,1-4H3,(H,29,35)(H,30,36)/b28-14-/t23-/m0/s1
InChIKeyIEDAKKUUSURQPS-XUAJFUKTSA-N
MW566.57 g/mol
LogP3.62
Rot. Bonds12

About ethyl 2-[3-[(Z)-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylpentanoyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate

ethyl 2-[3-[(Z)-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylpentanoyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate (PubChem CID 126019046) has the molecular formula C27H30N6O8 and a molecular weight of 566.57 g/mol. Its IUPAC name is ethyl 2-[3-[(Z)-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylpentanoyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(Z)-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylpentanoyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate
PubChem CID126019046
Molecular FormulaC27H30N6O8
Molecular Weight566.57 g/mol
Exact Mass566.21
IUPAC Nameethyl 2-[3-[(Z)-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylpentanoyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(/C=N\NC(=O)[C@H](CC(C)C)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C27H30N6O8/c1-5-41-25(34)15-31-17(4)22(21-8-6-7-9-24(21)31)14-28-30-27(36)23(10-16(2)3)29-26(35)18-11-19(32(37)38)13-20(12-18)33(39)40/h6-9,11-14,16,23H,5,10,15H2,1-4H3,(H,29,35)(H,30,36)/b28-14-/t23-/m0/s1
InChIKeyIEDAKKUUSURQPS-XUAJFUKTSA-N
XLogP3.62
TPSA188.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.57
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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

ethyl 2-[3-[(Z)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]-2-methylindol-1-yl]acetate
CID 29148713
ethyl 2-[3-[(Z)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate
CID 99944814
N-[(2R)-4-methyl-1-oxo-1-[(2Z)-2-[(4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]pentan-2-yl]-3,5-dinitrobenzamide
CID 126021145
N-[(2S)-4-methyl-1-oxo-1-[(2Z)-2-[(4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]pentan-2-yl]-3,5-dinitrobenzamide
CID 126021143
ethyl 2-[3-[(Z)-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate
CID 126009154
ethyl 2-[3-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-2-methylindol-1-yl]acetate
CID 21381775
N-[(2S)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-3,5-dinitrobenzamide
CID 126175414
N-[(2S)-1-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3,5-dinitrobenzamide
CID 136738010
ethyl 2-[2-methyl-3-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]indol-1-yl]acetate
CID 98078976
ethyl 2-[3-[(E)-[[6-(hydroxymethyl)-4-methoxy-1-benzofuran-2-carbonyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate
CID 165165696
N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-3-nitrobenzamide
CID 110506789
(2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]pentanamide
CID 126016762

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(Z)-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylpentanoyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[(Z)-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylpentanoyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate (CID 126019046) is ethyl 2-[3-[(Z)-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylpentanoyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(Z)-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylpentanoyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(Z)-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylpentanoyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate is CCOC(=O)Cn1c(C)c(/C=N\NC(=O)[C@H](CC(C)C)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ccccc21.
What is the InChIKey of ethyl 2-[3-[(Z)-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylpentanoyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate?
The InChIKey is IEDAKKUUSURQPS-XUAJFUKTSA-N. The full InChI is InChI=1S/C27H30N6O8/c1-5-41-25(34)15-31-17(4)22(21-8-6-7-9-24(21)31)14-28-30-27(36)23(10-16(2)3)29-26(35)18-11-19(32(37)38)13-20(12-18)33(39)40/h6-9,11-14,16,23H,5,10,15H2,1-4H3,(H,29,35)(H,30,36)/b28-14-/t23-/m0/s1.
What are the key properties of ethyl 2-[3-[(Z)-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylpentanoyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate?
ethyl 2-[3-[(Z)-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylpentanoyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate has a molecular weight of 566.57 g/mol, XLogP of 3.62, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(Z)-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylpentanoyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate is sourced from PubChem (CID 126019046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).