N-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3,5-dimethoxybenzamide

C26H24FN3O3 — CID 5029475

IUPACN-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NN=Cc2c(C)n(Cc3ccc(F)cc3)c3ccccc23)c1
InChIInChI=1S/C26H24FN3O3/c1-17-24(15-28-29-26(31)19-12-21(32-2)14-22(13-19)33-3)23-6-4-5-7-25(23)30(17)16-18-8-10-20(27)11-9-18/h4-15H,16H2,1-3H3,(H,29,31)
InChIKeyUKDAEQPXAAMKNQ-UHFFFAOYSA-N
MW445.49 g/mol
LogP4.92
Rot. Bonds7

About N-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3,5-dimethoxybenzamide

N-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3,5-dimethoxybenzamide (PubChem CID 5029475) has the molecular formula C26H24FN3O3 and a molecular weight of 445.49 g/mol. Its IUPAC name is N-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3,5-dimethoxybenzamide
PubChem CID5029475
Molecular FormulaC26H24FN3O3
Molecular Weight445.49 g/mol
Exact Mass445.18
IUPAC NameN-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NN=Cc2c(C)n(Cc3ccc(F)cc3)c3ccccc23)c1
InChIInChI=1S/C26H24FN3O3/c1-17-24(15-28-29-26(31)19-12-21(32-2)14-22(13-19)33-3)23-6-4-5-7-25(23)30(17)16-18-8-10-20(27)11-9-18/h4-15H,16H2,1-3H3,(H,29,31)
InChIKeyUKDAEQPXAAMKNQ-UHFFFAOYSA-N
XLogP4.92
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(E)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-4-methoxybenzamide
CID 6883031
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
N-[(E)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-4-hydroxybenzamide
CID 46501991
4-chloro-N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]benzamide
CID 126376160
N-[(1-benzyl-2-methylindol-3-yl)methylideneamino]-4-bromobenzamide
CID 3382244
N-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 4033495
N-[(E)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-3-iodobenzamide
CID 95395790
N-[(Z)-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(naphthalen-1-ylamino)acetamide
CID 126394581
4-chloro-N-[1-[(2Z)-2-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 6071444
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-phenylpropanamide
CID 126026394
N-[(1-benzyl-2-methylindol-3-yl)methylideneamino]thiophene-2-carboxamide
CID 4299532

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3,5-dimethoxybenzamide?
The IUPAC name of N-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3,5-dimethoxybenzamide (CID 5029475) is N-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NN=Cc2c(C)n(Cc3ccc(F)cc3)c3ccccc23)c1.
What is the InChIKey of N-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3,5-dimethoxybenzamide?
The InChIKey is UKDAEQPXAAMKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3/c1-17-24(15-28-29-26(31)19-12-21(32-2)14-22(13-19)33-3)23-6-4-5-7-25(23)30(17)16-18-8-10-20(27)11-9-18/h4-15H,16H2,1-3H3,(H,29,31).
What are the key properties of N-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3,5-dimethoxybenzamide?
N-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3,5-dimethoxybenzamide has a molecular weight of 445.49 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3,5-dimethoxybenzamide is sourced from PubChem (CID 5029475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).