N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-2-thiophen-2-yl-1H-indole-7-carboxamide

C21H21N3O2S — CID 7446150

IUPACN-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-2-thiophen-2-yl-1H-indole-7-carboxamide
SMILESCC1(C)CC(=O)C/C(=N\NC(=O)c2cccc3cc(-c4cccs4)[nH]c23)C1
InChIInChI=1S/C21H21N3O2S/c1-21(2)11-14(10-15(25)12-21)23-24-20(26)16-6-3-5-13-9-17(22-19(13)16)18-7-4-8-27-18/h3-9,22H,10-12H2,1-2H3,(H,24,26)/b23-14+
InChIKeyGTZJUDPROJUMNA-OEAKJJBVSA-N
MW379.49 g/mol
LogP4.76
Rot. Bonds3

About N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-2-thiophen-2-yl-1H-indole-7-carboxamide

N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-2-thiophen-2-yl-1H-indole-7-carboxamide (PubChem CID 7446150) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-2-thiophen-2-yl-1H-indole-7-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-2-thiophen-2-yl-1H-indole-7-carboxamide
PubChem CID7446150
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC NameN-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-2-thiophen-2-yl-1H-indole-7-carboxamide
SMILESCC1(C)CC(=O)C/C(=N\NC(=O)c2cccc3cc(-c4cccs4)[nH]c23)C1
InChIInChI=1S/C21H21N3O2S/c1-21(2)11-14(10-15(25)12-21)23-24-20(26)16-6-3-5-13-9-17(22-19(13)16)18-7-4-8-27-18/h3-9,22H,10-12H2,1-2H3,(H,24,26)/b23-14+
InChIKeyGTZJUDPROJUMNA-OEAKJJBVSA-N
XLogP4.76
TPSA74.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.76
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'}

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Related Compounds

N-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-2-hydroxybenzamide
CID 5183767
N-[(E)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-3-methylbenzamide
CID 5398187
N-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-2-naphthalen-1-yloxyacetamide
CID 922131
N-[(Z)-(3,3,5-trimethylcyclohexylidene)amino]thiophene-2-carboxamide
CID 6377558
N-(cyclohexylideneamino)thiophene-2-carboxamide
CID 969438
5-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[3,2-b]pyrrol-2-one
CID 175436255
N-(1,3-dihydroinden-2-ylideneamino)thiophene-2-carboxamide
CID 4923007
N-[2-(dimethylamino)ethyl]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 110331977
5-methyl-3-thiophen-2-yl-2H-isoquinolin-1-one
CID 142730761
4,7-difluoro-2-thiophen-2-yl-1H-indole
CID 131867723
7-(dimethylamino)-3-thiophen-2-yl-2H-isoquinolin-1-one
CID 143087059
4-fluoro-7-methyl-2-thiophen-2-yl-1H-indole
CID 131887170

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-2-thiophen-2-yl-1H-indole-7-carboxamide?
The IUPAC name of N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-2-thiophen-2-yl-1H-indole-7-carboxamide (CID 7446150) is N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-2-thiophen-2-yl-1H-indole-7-carboxamide.
What is the SMILES notation for N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-2-thiophen-2-yl-1H-indole-7-carboxamide?
The canonical SMILES for N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-2-thiophen-2-yl-1H-indole-7-carboxamide is CC1(C)CC(=O)C/C(=N\NC(=O)c2cccc3cc(-c4cccs4)[nH]c23)C1.
What is the InChIKey of N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-2-thiophen-2-yl-1H-indole-7-carboxamide?
The InChIKey is GTZJUDPROJUMNA-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-21(2)11-14(10-15(25)12-21)23-24-20(26)16-6-3-5-13-9-17(22-19(13)16)18-7-4-8-27-18/h3-9,22H,10-12H2,1-2H3,(H,24,26)/b23-14+.
What are the key properties of N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-2-thiophen-2-yl-1H-indole-7-carboxamide?
N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-2-thiophen-2-yl-1H-indole-7-carboxamide has a molecular weight of 379.49 g/mol, XLogP of 4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-2-thiophen-2-yl-1H-indole-7-carboxamide is sourced from PubChem (CID 7446150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).