[(3Z)-3-[[2-(1H-indol-3-yl)acetyl]hydrazinylidene]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate

C36H43N3O3 — CID 6186276

IUPAC[(3Z)-3-[[2-(1H-indol-3-yl)acetyl]hydrazinylidene]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate
SMILESCC12CC/C(=N/NC(=O)Cc3c[nH]c4ccccc34)CC1CCC1C2CCC2(C)C(OC(=O)c3ccccc3)CCC12
InChIInChI=1S/C36H43N3O3/c1-35-18-16-26(38-39-33(40)20-24-22-37-31-11-7-6-10-27(24)31)21-25(35)12-13-28-29-14-15-32(36(29,2)19-17-30(28)35)42-34(41)23-8-4-3-5-9-23/h3-11,22,25,28-30,32,37H,12-21H2,1-2H3,(H,39,40)/b38-26-
InChIKeyPTFGKGBXJGIRDA-HBAMXUDRSA-N
MW565.76 g/mol
LogP7.45
Rot. Bonds5

About [(3Z)-3-[[2-(1H-indol-3-yl)acetyl]hydrazinylidene]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate

[(3Z)-3-[[2-(1H-indol-3-yl)acetyl]hydrazinylidene]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate (PubChem CID 6186276) has the molecular formula C36H43N3O3 and a molecular weight of 565.76 g/mol. Its IUPAC name is [(3Z)-3-[[2-(1H-indol-3-yl)acetyl]hydrazinylidene]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate.

Molecular Properties

Compound Name[(3Z)-3-[[2-(1H-indol-3-yl)acetyl]hydrazinylidene]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate
PubChem CID6186276
Molecular FormulaC36H43N3O3
Molecular Weight565.76 g/mol
Exact Mass565.33
IUPAC Name[(3Z)-3-[[2-(1H-indol-3-yl)acetyl]hydrazinylidene]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate
SMILESCC12CC/C(=N/NC(=O)Cc3c[nH]c4ccccc34)CC1CCC1C2CCC2(C)C(OC(=O)c3ccccc3)CCC12
InChIInChI=1S/C36H43N3O3/c1-35-18-16-26(38-39-33(40)20-24-22-37-31-11-7-6-10-27(24)31)21-25(35)12-13-28-29-14-15-32(36(29,2)19-17-30(28)35)42-34(41)23-8-4-3-5-9-23/h3-11,22,25,28-30,32,37H,12-21H2,1-2H3,(H,39,40)/b38-26-
InChIKeyPTFGKGBXJGIRDA-HBAMXUDRSA-N
XLogP7.45
TPSA83.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.76
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3Z)-3-[[2-(1H-indol-3-yl)acetyl]hydrazinylidene]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate with MolForge

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Related Compounds

[(5R,8R,9S,10R,13R,14R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 11867727
(2R)-2-[[4-[[(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 99569519
[(3S,5S,8S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 163068965
[(8R,9S,10S,13S,14S,17S)-3-(methoxycarbamoyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 15485982
N,N'-bis[(E)-(17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene)amino]hexanediamide
CID 172934815
[(5S,8S,9R,10S,13S,14R,17R)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] benzoate
CID 124867071
[(5S,8S,9R,10S,13S,14S,17S)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] benzoate
CID 124905894
2-(1H-indol-3-yl)-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
CID 9370713
[(2R,5S,8R,9S,10S,13S,14S,17S)-2-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 99571160
[(3S,3aS,5aS,5bS,8S,9aS,10aR,10bS)-8-hydroxy-3a,5b-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl] benzoate
CID 10596088
[(3R,3aS,5aS,6R,9aS,9bR)-6-bromo-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl] benzoate
CID 125030611
3-[(3aS)-3-benzoyloxy-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 51055596

Frequently Asked Questions

What is the IUPAC name of [(3Z)-3-[[2-(1H-indol-3-yl)acetyl]hydrazinylidene]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate?
The IUPAC name of [(3Z)-3-[[2-(1H-indol-3-yl)acetyl]hydrazinylidene]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate (CID 6186276) is [(3Z)-3-[[2-(1H-indol-3-yl)acetyl]hydrazinylidene]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate.
What is the SMILES notation for [(3Z)-3-[[2-(1H-indol-3-yl)acetyl]hydrazinylidene]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate?
The canonical SMILES for [(3Z)-3-[[2-(1H-indol-3-yl)acetyl]hydrazinylidene]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate is CC12CC/C(=N/NC(=O)Cc3c[nH]c4ccccc34)CC1CCC1C2CCC2(C)C(OC(=O)c3ccccc3)CCC12.
What is the InChIKey of [(3Z)-3-[[2-(1H-indol-3-yl)acetyl]hydrazinylidene]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate?
The InChIKey is PTFGKGBXJGIRDA-HBAMXUDRSA-N. The full InChI is InChI=1S/C36H43N3O3/c1-35-18-16-26(38-39-33(40)20-24-22-37-31-11-7-6-10-27(24)31)21-25(35)12-13-28-29-14-15-32(36(29,2)19-17-30(28)35)42-34(41)23-8-4-3-5-9-23/h3-11,22,25,28-30,32,37H,12-21H2,1-2H3,(H,39,40)/b38-26-.
What are the key properties of [(3Z)-3-[[2-(1H-indol-3-yl)acetyl]hydrazinylidene]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate?
[(3Z)-3-[[2-(1H-indol-3-yl)acetyl]hydrazinylidene]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate has a molecular weight of 565.76 g/mol, XLogP of 7.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-3-[[2-(1H-indol-3-yl)acetyl]hydrazinylidene]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate is sourced from PubChem (CID 6186276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).