3-chloro-N-[(Z)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]-1H-indole-2-carboxamide

C17H11ClF3N3O2S — CID 87270428

IUPAC3-chloro-N-[(Z)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]-1H-indole-2-carboxamide
SMILESO=C(C/C(=N/NC(=O)c1[nH]c2ccccc2c1Cl)C(F)(F)F)c1cccs1
InChIInChI=1S/C17H11ClF3N3O2S/c18-14-9-4-1-2-5-10(9)22-15(14)16(26)24-23-13(17(19,20)21)8-11(25)12-6-3-7-27-12/h1-7,22H,8H2,(H,24,26)/b23-13-
InChIKeyCLPHHYBQGJQNGW-QRVIBDJDSA-N
MW413.81 g/mol
LogP4.80
Rot. Bonds5

About 3-chloro-N-[(Z)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]-1H-indole-2-carboxamide

3-chloro-N-[(Z)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]-1H-indole-2-carboxamide (PubChem CID 87270428) has the molecular formula C17H11ClF3N3O2S and a molecular weight of 413.81 g/mol. Its IUPAC name is 3-chloro-N-[(Z)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(Z)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]-1H-indole-2-carboxamide
PubChem CID87270428
Molecular FormulaC17H11ClF3N3O2S
Molecular Weight413.81 g/mol
Exact Mass413.02
IUPAC Name3-chloro-N-[(Z)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]-1H-indole-2-carboxamide
SMILESO=C(C/C(=N/NC(=O)c1[nH]c2ccccc2c1Cl)C(F)(F)F)c1cccs1
InChIInChI=1S/C17H11ClF3N3O2S/c18-14-9-4-1-2-5-10(9)22-15(14)16(26)24-23-13(17(19,20)21)8-11(25)12-6-3-7-27-12/h1-7,22H,8H2,(H,24,26)/b23-13-
InChIKeyCLPHHYBQGJQNGW-QRVIBDJDSA-N
XLogP4.80
TPSA74.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.81
LogP ≤ 54.80
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

2-chloro-N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]benzamide
CID 5161810
N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]-1-benzothiophene-2-carboxamide
CID 123536512
3-chloro-N-[(Z)-(4,4-difluoro-1-oxo-1-thiophen-2-ylpentan-3-ylidene)amino]-1-benzothiophene-2-carboxamide
CID 172959957
2-methyl-N-[(Z)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]propanamide
CID 6116976
tert-butyl N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]carbamate
CID 3131610
2-(4-nitrophenyl)-N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]acetamide
CID 6323013
3-chloro-N-[cyclopentyl(thiophen-2-yl)methyl]-1H-indole-2-carboxamide
CID 55961690
N-[(Z)-(2-fluoro-2-methyl-5-thiophen-2-ylhex-5-en-3-ylidene)amino]-2-hydroxybenzamide
CID 89214113
3-chloro-6-fluoro-N-[[1,1,1-trifluoro-4-(5-methylthiophen-2-yl)-4-oxobutan-2-ylidene]amino]-1-benzothiophene-2-carboxamide
CID 123174762
N-[(Z)-1-(5-chlorothiophen-2-yl)butylideneamino]thiophene-2-carboxamide
CID 6517677
3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-1H-indole-2-carboxamide
CID 51090722
amino 3-oxo-3-thiophen-2-ylpropanoate
CID 68635142

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(Z)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]-1H-indole-2-carboxamide?
The IUPAC name of 3-chloro-N-[(Z)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]-1H-indole-2-carboxamide (CID 87270428) is 3-chloro-N-[(Z)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]-1H-indole-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(Z)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]-1H-indole-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(Z)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]-1H-indole-2-carboxamide is O=C(C/C(=N/NC(=O)c1[nH]c2ccccc2c1Cl)C(F)(F)F)c1cccs1.
What is the InChIKey of 3-chloro-N-[(Z)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]-1H-indole-2-carboxamide?
The InChIKey is CLPHHYBQGJQNGW-QRVIBDJDSA-N. The full InChI is InChI=1S/C17H11ClF3N3O2S/c18-14-9-4-1-2-5-10(9)22-15(14)16(26)24-23-13(17(19,20)21)8-11(25)12-6-3-7-27-12/h1-7,22H,8H2,(H,24,26)/b23-13-.
What are the key properties of 3-chloro-N-[(Z)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]-1H-indole-2-carboxamide?
3-chloro-N-[(Z)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]-1H-indole-2-carboxamide has a molecular weight of 413.81 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(Z)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]-1H-indole-2-carboxamide is sourced from PubChem (CID 87270428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).