(2S)-2-cyano-N-[(Z)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylacetamide

C25H19FN4O — CID 126206363

IUPAC(2S)-2-cyano-N-[(Z)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylacetamide
SMILESN#C[C@@H](C(=O)N/N=C\c1cn(Cc2ccccc2F)c2ccccc12)c1ccccc1
InChIInChI=1S/C25H19FN4O/c26-23-12-6-4-10-19(23)16-30-17-20(21-11-5-7-13-24(21)30)15-28-29-25(31)22(14-27)18-8-2-1-3-9-18/h1-13,15,17,22H,16H2,(H,29,31)/b28-15-/t22-/m1/s1
InChIKeyQOJKMJFPBCVIDI-HSMHNTNPSA-N
MW410.45 g/mol
LogP4.59
Rot. Bonds6

About (2S)-2-cyano-N-[(Z)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylacetamide

(2S)-2-cyano-N-[(Z)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylacetamide (PubChem CID 126206363) has the molecular formula C25H19FN4O and a molecular weight of 410.45 g/mol. Its IUPAC name is (2S)-2-cyano-N-[(Z)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-cyano-N-[(Z)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylacetamide
PubChem CID126206363
Molecular FormulaC25H19FN4O
Molecular Weight410.45 g/mol
Exact Mass410.15
IUPAC Name(2S)-2-cyano-N-[(Z)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylacetamide
SMILESN#C[C@@H](C(=O)N/N=C\c1cn(Cc2ccccc2F)c2ccccc12)c1ccccc1
InChIInChI=1S/C25H19FN4O/c26-23-12-6-4-10-19(23)16-30-17-20(21-11-5-7-13-24(21)30)15-28-29-25(31)22(14-27)18-8-2-1-3-9-18/h1-13,15,17,22H,16H2,(H,29,31)/b28-15-/t22-/m1/s1
InChIKeyQOJKMJFPBCVIDI-HSMHNTNPSA-N
XLogP4.59
TPSA70.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 54.59
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

(2S)-2-cyano-N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylacetamide
CID 126210883
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2,2-diphenylacetamide
CID 23476926
N-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3389420
4-chloro-N-[1-[2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4561907
2,2-diphenyl-N-[(Z)-(1-prop-2-ynylindol-3-yl)methylideneamino]acetamide
CID 126395143
[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]urea
CID 3906318
1-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-3-prop-2-enylthiourea
CID 3747167
2,4-dichloro-N-[1-[(2Z)-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 6080267
2-cyano-N-[(Z)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 5424462
(2R)-2-cyano-N-[(Z)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 126201806
2-(4-chlorophenyl)-N-[(Z)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 126376770
N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-cyanoacetamide
CID 5414915

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-N-[(Z)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylacetamide?
The IUPAC name of (2S)-2-cyano-N-[(Z)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylacetamide (CID 126206363) is (2S)-2-cyano-N-[(Z)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylacetamide.
What is the SMILES notation for (2S)-2-cyano-N-[(Z)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylacetamide?
The canonical SMILES for (2S)-2-cyano-N-[(Z)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylacetamide is N#C[C@@H](C(=O)N/N=C\c1cn(Cc2ccccc2F)c2ccccc12)c1ccccc1.
What is the InChIKey of (2S)-2-cyano-N-[(Z)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylacetamide?
The InChIKey is QOJKMJFPBCVIDI-HSMHNTNPSA-N. The full InChI is InChI=1S/C25H19FN4O/c26-23-12-6-4-10-19(23)16-30-17-20(21-11-5-7-13-24(21)30)15-28-29-25(31)22(14-27)18-8-2-1-3-9-18/h1-13,15,17,22H,16H2,(H,29,31)/b28-15-/t22-/m1/s1.
What are the key properties of (2S)-2-cyano-N-[(Z)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylacetamide?
(2S)-2-cyano-N-[(Z)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylacetamide has a molecular weight of 410.45 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-N-[(Z)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylacetamide is sourced from PubChem (CID 126206363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).