N-[(Z)-[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]thiophene-2-carboxamide

C22H18FN3OS — CID 5498036

IUPACN-[(Z)-[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]thiophene-2-carboxamide
SMILESCc1c(/C=N\NC(=O)c2cccs2)c2ccccc2n1Cc1ccccc1F
InChIInChI=1S/C22H18FN3OS/c1-15-18(13-24-25-22(27)21-11-6-12-28-21)17-8-3-5-10-20(17)26(15)14-16-7-2-4-9-19(16)23/h2-13H,14H2,1H3,(H,25,27)/b24-13-
InChIKeyNKXPHXPASGXGQQ-CFRMEGHHSA-N
MW391.47 g/mol
LogP4.96
Rot. Bonds5

About N-[(Z)-[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]thiophene-2-carboxamide

N-[(Z)-[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]thiophene-2-carboxamide (PubChem CID 5498036) has the molecular formula C22H18FN3OS and a molecular weight of 391.47 g/mol. Its IUPAC name is N-[(Z)-[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]thiophene-2-carboxamide
PubChem CID5498036
Molecular FormulaC22H18FN3OS
Molecular Weight391.47 g/mol
Exact Mass391.12
IUPAC NameN-[(Z)-[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]thiophene-2-carboxamide
SMILESCc1c(/C=N\NC(=O)c2cccs2)c2ccccc2n1Cc1ccccc1F
InChIInChI=1S/C22H18FN3OS/c1-15-18(13-24-25-22(27)21-11-6-12-28-21)17-8-3-5-10-20(17)26(15)14-16-7-2-4-9-19(16)23/h2-13H,14H2,1H3,(H,25,27)/b24-13-
InChIKeyNKXPHXPASGXGQQ-CFRMEGHHSA-N
XLogP4.96
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.96
H-Bond Donors ≤ 51
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-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]thiophene-2-carboxamide
CID 1257534
N-[(1-benzyl-2-methylindol-3-yl)methylideneamino]thiophene-2-carboxamide
CID 4299532
N-[(Z)-[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylideneamino]acetamide
CID 126025553
N-[(E)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126258425
N-[(1-benzyl-2-methylindol-3-yl)methylideneamino]-4-hydroxybenzamide
CID 4615384
2-hydroxy-N-[(E)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]benzamide
CID 21380028
N-[(E)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-4-hydroxybenzamide
CID 46501991
N-[(E)-3-[(2Z)-2-[(1-benzyl-2-methylindol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 6080567
N-[(E)-3-[2-[(1-benzyl-2-methylindol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 129437766
N-[(Z)-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4-ethoxybenzamide
CID 29148711
N-[(1-benzyl-2-methylindol-3-yl)methylideneamino]-4-bromobenzamide
CID 3382244
2-bromo-N-[(E)-[1-[(4-iodophenyl)methyl]-2-methylindol-3-yl]methylideneamino]benzamide
CID 17245541

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]thiophene-2-carboxamide?
The IUPAC name of N-[(Z)-[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]thiophene-2-carboxamide (CID 5498036) is N-[(Z)-[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]thiophene-2-carboxamide.
What is the SMILES notation for N-[(Z)-[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]thiophene-2-carboxamide?
The canonical SMILES for N-[(Z)-[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]thiophene-2-carboxamide is Cc1c(/C=N\NC(=O)c2cccs2)c2ccccc2n1Cc1ccccc1F.
What is the InChIKey of N-[(Z)-[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]thiophene-2-carboxamide?
The InChIKey is NKXPHXPASGXGQQ-CFRMEGHHSA-N. The full InChI is InChI=1S/C22H18FN3OS/c1-15-18(13-24-25-22(27)21-11-6-12-28-21)17-8-3-5-10-20(17)26(15)14-16-7-2-4-9-19(16)23/h2-13H,14H2,1H3,(H,25,27)/b24-13-.
What are the key properties of N-[(Z)-[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]thiophene-2-carboxamide?
N-[(Z)-[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]thiophene-2-carboxamide has a molecular weight of 391.47 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]thiophene-2-carboxamide is sourced from PubChem (CID 5498036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).