methyl 9-benzyl-4-hydroxyimino-5,6,7,8-tetrahydro-3H-carbazole-1-carboxylate

C21H22N2O3 — CID 142922826

IUPACmethyl 9-benzyl-4-hydroxyimino-5,6,7,8-tetrahydro-3H-carbazole-1-carboxylate
SMILESCOC(=O)C1=CCC(=NO)c2c3c(n(Cc4ccccc4)c21)CCCC3
InChIInChI=1S/C21H22N2O3/c1-26-21(24)16-11-12-17(22-25)19-15-9-5-6-10-18(15)23(20(16)19)13-14-7-3-2-4-8-14/h2-4,7-8,11,25H,5-6,9-10,12-13H2,1H3
InChIKeyWVHSWGQJRNMVDD-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.55
Rot. Bonds3

About methyl 9-benzyl-4-hydroxyimino-5,6,7,8-tetrahydro-3H-carbazole-1-carboxylate

methyl 9-benzyl-4-hydroxyimino-5,6,7,8-tetrahydro-3H-carbazole-1-carboxylate (PubChem CID 142922826) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is methyl 9-benzyl-4-hydroxyimino-5,6,7,8-tetrahydro-3H-carbazole-1-carboxylate.

Molecular Properties

Compound Namemethyl 9-benzyl-4-hydroxyimino-5,6,7,8-tetrahydro-3H-carbazole-1-carboxylate
PubChem CID142922826
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Namemethyl 9-benzyl-4-hydroxyimino-5,6,7,8-tetrahydro-3H-carbazole-1-carboxylate
SMILESCOC(=O)C1=CCC(=NO)c2c3c(n(Cc4ccccc4)c21)CCCC3
InChIInChI=1S/C21H22N2O3/c1-26-21(24)16-11-12-17(22-25)19-15-9-5-6-10-18(15)23(20(16)19)13-14-7-3-2-4-8-14/h2-4,7-8,11,25H,5-6,9-10,12-13H2,1H3
InChIKeyWVHSWGQJRNMVDD-UHFFFAOYSA-N
XLogP3.55
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (5E)-9-benzyl-5-hydroxyimino-7,8-dihydro-6H-carbazole-1-carboxylate
CID 10405460
methyl 1-benzyl-4,5,6,7-tetrahydrobenzimidazole-2-carboxylate
CID 11414560
9-[(2-chlorophenyl)methyl]-1-oxo-5,6,7,8-tetrahydro-4H-carbazole-2-carboxylic acid
CID 57242894
methyl 1-benzyl-3-bromo-7-oxo-4H-azepine-6-carboxylate
CID 102599803
1-benzyl-3-ethyl-4,5,6,7-tetrahydroindole
CID 15438946
ethyl 2-(1-benzyl-4,5,6,7-tetrahydroindol-3-yl)acetate
CID 100983044
methyl 1-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydroindole-2-carboxylate
CID 58306956
methyl 4-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzoate
CID 163260513
N-(4-acetamidophenyl)-2-(3-benzyl-2,4-dioxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl)acetamide
CID 30922930
9-[(3-carboxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid
CID 10405518
methyl 4-phenylmethoxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 151712376
methyl 3-chloro-5-phenylmethoxybenzoate
CID 70086004

Frequently Asked Questions

What is the IUPAC name of methyl 9-benzyl-4-hydroxyimino-5,6,7,8-tetrahydro-3H-carbazole-1-carboxylate?
The IUPAC name of methyl 9-benzyl-4-hydroxyimino-5,6,7,8-tetrahydro-3H-carbazole-1-carboxylate (CID 142922826) is methyl 9-benzyl-4-hydroxyimino-5,6,7,8-tetrahydro-3H-carbazole-1-carboxylate.
What is the SMILES notation for methyl 9-benzyl-4-hydroxyimino-5,6,7,8-tetrahydro-3H-carbazole-1-carboxylate?
The canonical SMILES for methyl 9-benzyl-4-hydroxyimino-5,6,7,8-tetrahydro-3H-carbazole-1-carboxylate is COC(=O)C1=CCC(=NO)c2c3c(n(Cc4ccccc4)c21)CCCC3.
What is the InChIKey of methyl 9-benzyl-4-hydroxyimino-5,6,7,8-tetrahydro-3H-carbazole-1-carboxylate?
The InChIKey is WVHSWGQJRNMVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-26-21(24)16-11-12-17(22-25)19-15-9-5-6-10-18(15)23(20(16)19)13-14-7-3-2-4-8-14/h2-4,7-8,11,25H,5-6,9-10,12-13H2,1H3.
What are the key properties of methyl 9-benzyl-4-hydroxyimino-5,6,7,8-tetrahydro-3H-carbazole-1-carboxylate?
methyl 9-benzyl-4-hydroxyimino-5,6,7,8-tetrahydro-3H-carbazole-1-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-benzyl-4-hydroxyimino-5,6,7,8-tetrahydro-3H-carbazole-1-carboxylate is sourced from PubChem (CID 142922826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).