ethyl 2-[2-methyl-3-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]indol-1-yl]acetate

C23H29N3O3 — CID 98078976

IUPACethyl 2-[2-methyl-3-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]indol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(/C=N\NC(=O)[C@H]2[C@H]3CCCC[C@@]32C)c2ccccc21
InChIInChI=1S/C23H29N3O3/c1-4-29-20(27)14-26-15(2)17(16-9-5-6-11-19(16)26)13-24-25-22(28)21-18-10-7-8-12-23(18,21)3/h5-6,9,11,13,18,21H,4,7-8,10,12,14H2,1-3H3,(H,25,28)/b24-13-/t18-,21-,23+/m1/s1
InChIKeyWNFAFUPUXHDCRT-PRVUYJKVSA-N
MW395.50 g/mol
LogP3.79
Rot. Bonds6

About ethyl 2-[2-methyl-3-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]indol-1-yl]acetate

ethyl 2-[2-methyl-3-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]indol-1-yl]acetate (PubChem CID 98078976) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is ethyl 2-[2-methyl-3-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methyl-3-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]indol-1-yl]acetate
PubChem CID98078976
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Nameethyl 2-[2-methyl-3-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]indol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(/C=N\NC(=O)[C@H]2[C@H]3CCCC[C@@]32C)c2ccccc21
InChIInChI=1S/C23H29N3O3/c1-4-29-20(27)14-26-15(2)17(16-9-5-6-11-19(16)26)13-24-25-22(28)21-18-10-7-8-12-23(18,21)3/h5-6,9,11,13,18,21H,4,7-8,10,12,14H2,1-3H3,(H,25,28)/b24-13-/t18-,21-,23+/m1/s1
InChIKeyWNFAFUPUXHDCRT-PRVUYJKVSA-N
XLogP3.79
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S,6R,7R)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 98476259
(1S,6S,7R)-1-methyl-N-[(Z)-(2-propoxynaphthalen-1-yl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 126050744
ethyl 2-[3-[(Z)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]-2-methylindol-1-yl]acetate
CID 29148713
(1R,6R,7R)-1-methyl-N-[(Z)-(4-methylphenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 98719836
ethyl 2-[3-[(Z)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate
CID 99944814
(1S,6S,7S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 136664067
(1S,6S,7R)-N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 124763614
(1S,6R,7R)-1-methyl-N-[(E)-thiophen-2-ylmethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 7456517
(1S,6R,7S)-1-methyl-N-[(Z)-thiophen-2-ylmethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 98055848
(1S,6R,7S)-N-[(4-fluorophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 129437613
(1S,6R,7R)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 6939810
2-[4-[(Z)-[[(1R,6S,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 98078960

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methyl-3-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]indol-1-yl]acetate?
The IUPAC name of 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) is ethyl 2-[2-methyl-3-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]indol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-methyl-3-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-methyl-3-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]indol-1-yl]acetate is CCOC(=O)Cn1c(C)c(/C=N\NC(=O)[C@H]2[C@H]3CCCC[C@@]32C)c2ccccc21.
What is the InChIKey of ethyl 2-[2-methyl-3-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]indol-1-yl]acetate?
The InChIKey is WNFAFUPUXHDCRT-PRVUYJKVSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-4-29-20(27)14-26-15(2)17(16-9-5-6-11-19(16)26)13-24-25-22(28)21-18-10-7-8-12-23(18,21)3/h5-6,9,11,13,18,21H,4,7-8,10,12,14H2,1-3H3,(H,25,28)/b24-13-/t18-,21-,23+/m1/s1.
What are the key properties of ethyl 2-[2-methyl-3-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]indol-1-yl]acetate?
ethyl 2-[2-methyl-3-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]indol-1-yl]acetate has a molecular weight of 395.50 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methyl-3-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]indol-1-yl]acetate is sourced from PubChem (CID 98078976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).