N-[2-cyclohexyl-1-(4-fluorocyclohexa-2,4-dien-1-yl)-6-methanimidoyl-3-methylindol-5-yl]-2,2-dimethylpropanamide

C27H34FN3O — CID 155734474

IUPACN-[2-cyclohexyl-1-(4-fluorocyclohexa-2,4-dien-1-yl)-6-methanimidoyl-3-methylindol-5-yl]-2,2-dimethylpropanamide
SMILES[H]/N=C/c1cc2c(cc1NC(=O)C(C)(C)C)c(C)c(C1CCCCC1)n2C1C=CC(F)=CC1
InChIInChI=1S/C27H34FN3O/c1-17-22-15-23(30-26(32)27(2,3)4)19(16-29)14-24(22)31(21-12-10-20(28)11-13-21)25(17)18-8-6-5-7-9-18/h10-12,14-16,18,21,29H,5-9,13H2,1-4H3,(H,30,32)/b29-16+
InChIKeyXWPQBEZPJOZZMA-MUFRIFMGSA-N
MW435.59 g/mol
LogP7.33
Rot. Bonds4

About N-[2-cyclohexyl-1-(4-fluorocyclohexa-2,4-dien-1-yl)-6-methanimidoyl-3-methylindol-5-yl]-2,2-dimethylpropanamide

N-[2-cyclohexyl-1-(4-fluorocyclohexa-2,4-dien-1-yl)-6-methanimidoyl-3-methylindol-5-yl]-2,2-dimethylpropanamide (PubChem CID 155734474) has the molecular formula C27H34FN3O and a molecular weight of 435.59 g/mol. Its IUPAC name is N-[2-cyclohexyl-1-(4-fluorocyclohexa-2,4-dien-1-yl)-6-methanimidoyl-3-methylindol-5-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-cyclohexyl-1-(4-fluorocyclohexa-2,4-dien-1-yl)-6-methanimidoyl-3-methylindol-5-yl]-2,2-dimethylpropanamide
PubChem CID155734474
Molecular FormulaC27H34FN3O
Molecular Weight435.59 g/mol
Exact Mass435.27
IUPAC NameN-[2-cyclohexyl-1-(4-fluorocyclohexa-2,4-dien-1-yl)-6-methanimidoyl-3-methylindol-5-yl]-2,2-dimethylpropanamide
SMILES[H]/N=C/c1cc2c(cc1NC(=O)C(C)(C)C)c(C)c(C1CCCCC1)n2C1C=CC(F)=CC1
InChIInChI=1S/C27H34FN3O/c1-17-22-15-23(30-26(32)27(2,3)4)19(16-29)14-24(22)31(21-12-10-20(28)11-13-21)25(17)18-8-6-5-7-9-18/h10-12,14-16,18,21,29H,5-9,13H2,1-4H3,(H,30,32)/b29-16+
InChIKeyXWPQBEZPJOZZMA-MUFRIFMGSA-N
XLogP7.33
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.59
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[5-amino-1-(4-fluorocyclohexa-2,4-dien-1-yl)-2-(1-hydroxy-2-methylpropan-2-yl)-6-methanimidoylindol-3-yl]benzoic acid
CID 155734653
N-[1-(2-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-5-yl]-2,2-dimethylpropanamide
CID 155734587
methyl 4-[5-(2,2-dimethylpropanoylamino)-1-(3-fluorophenyl)-6-methanimidoyl-2-methylindol-3-yl]benzoate
CID 155734631
ethane;4-[1-(4-fluorophenyl)-6-methanimidoyl-5-(methylamino)-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 155734535
N-(4-bromo-2-cyclooctylphenyl)-2,2-dimethylpropanamide
CID 143191050
N-(2-methanimidoyl-4,5-dimethylphenyl)acetamide
CID 143701091
N-[2-chloro-4-(4-fluorophenyl)-6-methanimidoyl-8-methyl-3-propan-2-ylquinolin-7-yl]-2,2-dimethylpropanamide
CID 166783482
N-[3-bromo-4-(3,4-difluoroanilino)-2-fluoro-6-methanimidoylphenyl]-2,2-dimethylpropanamide
CID 171072319
N-(2-fluoro-4-methylphenyl)-2,2-dimethylpropanamide
CID 24898894
2,2-difluoro-N-[1-[2-methanimidoyl-4-(4-methoxypiperidin-1-yl)anilino]propan-2-yl]propanamide
CID 178045439
(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2,2-dimethylpropanoylamino)benzoate
CID 20953153
N-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]-2-hydroxycyclopentane-1-carboxamide
CID 110015790

Frequently Asked Questions

What is the IUPAC name of N-[2-cyclohexyl-1-(4-fluorocyclohexa-2,4-dien-1-yl)-6-methanimidoyl-3-methylindol-5-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-cyclohexyl-1-(4-fluorocyclohexa-2,4-dien-1-yl)-6-methanimidoyl-3-methylindol-5-yl]-2,2-dimethylpropanamide (CID 155734474) is N-[2-cyclohexyl-1-(4-fluorocyclohexa-2,4-dien-1-yl)-6-methanimidoyl-3-methylindol-5-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-cyclohexyl-1-(4-fluorocyclohexa-2,4-dien-1-yl)-6-methanimidoyl-3-methylindol-5-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-cyclohexyl-1-(4-fluorocyclohexa-2,4-dien-1-yl)-6-methanimidoyl-3-methylindol-5-yl]-2,2-dimethylpropanamide is [H]/N=C/c1cc2c(cc1NC(=O)C(C)(C)C)c(C)c(C1CCCCC1)n2C1C=CC(F)=CC1.
What is the InChIKey of N-[2-cyclohexyl-1-(4-fluorocyclohexa-2,4-dien-1-yl)-6-methanimidoyl-3-methylindol-5-yl]-2,2-dimethylpropanamide?
The InChIKey is XWPQBEZPJOZZMA-MUFRIFMGSA-N. The full InChI is InChI=1S/C27H34FN3O/c1-17-22-15-23(30-26(32)27(2,3)4)19(16-29)14-24(22)31(21-12-10-20(28)11-13-21)25(17)18-8-6-5-7-9-18/h10-12,14-16,18,21,29H,5-9,13H2,1-4H3,(H,30,32)/b29-16+.
What are the key properties of N-[2-cyclohexyl-1-(4-fluorocyclohexa-2,4-dien-1-yl)-6-methanimidoyl-3-methylindol-5-yl]-2,2-dimethylpropanamide?
N-[2-cyclohexyl-1-(4-fluorocyclohexa-2,4-dien-1-yl)-6-methanimidoyl-3-methylindol-5-yl]-2,2-dimethylpropanamide has a molecular weight of 435.59 g/mol, XLogP of 7.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyclohexyl-1-(4-fluorocyclohexa-2,4-dien-1-yl)-6-methanimidoyl-3-methylindol-5-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 155734474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).