methyl 4-[5-(2,2-dimethylpropanoylamino)-1-(3-fluorophenyl)-6-methanimidoyl-2-methylindol-3-yl]benzoate

C29H28FN3O3 — CID 155734631

IUPACmethyl 4-[5-(2,2-dimethylpropanoylamino)-1-(3-fluorophenyl)-6-methanimidoyl-2-methylindol-3-yl]benzoate
SMILES[H]/N=C/c1cc2c(cc1NC(=O)C(C)(C)C)c(-c1ccc(C(=O)OC)cc1)c(C)n2-c1cccc(F)c1
InChIInChI=1S/C29H28FN3O3/c1-17-26(18-9-11-19(12-10-18)27(34)36-5)23-15-24(32-28(35)29(2,3)4)20(16-31)13-25(23)33(17)22-8-6-7-21(30)14-22/h6-16,31H,1-5H3,(H,32,35)/b31-16+
InChIKeyMULDSHPDMNSHGR-WCMJOSRZSA-N
MW485.56 g/mol
LogP6.51
Rot. Bonds5

About methyl 4-[5-(2,2-dimethylpropanoylamino)-1-(3-fluorophenyl)-6-methanimidoyl-2-methylindol-3-yl]benzoate

methyl 4-[5-(2,2-dimethylpropanoylamino)-1-(3-fluorophenyl)-6-methanimidoyl-2-methylindol-3-yl]benzoate (PubChem CID 155734631) has the molecular formula C29H28FN3O3 and a molecular weight of 485.56 g/mol. Its IUPAC name is methyl 4-[5-(2,2-dimethylpropanoylamino)-1-(3-fluorophenyl)-6-methanimidoyl-2-methylindol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(2,2-dimethylpropanoylamino)-1-(3-fluorophenyl)-6-methanimidoyl-2-methylindol-3-yl]benzoate
PubChem CID155734631
Molecular FormulaC29H28FN3O3
Molecular Weight485.56 g/mol
Exact Mass485.21
IUPAC Namemethyl 4-[5-(2,2-dimethylpropanoylamino)-1-(3-fluorophenyl)-6-methanimidoyl-2-methylindol-3-yl]benzoate
SMILES[H]/N=C/c1cc2c(cc1NC(=O)C(C)(C)C)c(-c1ccc(C(=O)OC)cc1)c(C)n2-c1cccc(F)c1
InChIInChI=1S/C29H28FN3O3/c1-17-26(18-9-11-19(12-10-18)27(34)36-5)23-15-24(32-28(35)29(2,3)4)20(16-31)13-25(23)33(17)22-8-6-7-21(30)14-22/h6-16,31H,1-5H3,(H,32,35)/b31-16+
InChIKeyMULDSHPDMNSHGR-WCMJOSRZSA-N
XLogP6.51
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.56
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[5-(2,2-dimethylpropanoylamino)-1-(3-fluorophenyl)-6-methanimidoyl-2-methylindol-3-yl]benzoate with MolForge

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Related Compounds

4-[5-amino-1-(3-fluorophenyl)-6-methanimidoyl-2-methylindol-3-yl]-3-fluorobenzoic acid;ethane
CID 155734836
N-[1-(2-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-5-yl]-2,2-dimethylpropanamide
CID 155734587
methyl 4-(4-methanimidoylphenyl)benzoate
CID 142312095
ethane;4-[1-(4-fluorophenyl)-6-methanimidoyl-5-(methylamino)-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 155734535
methyl 3-fluorobenzoate
CID 521184
N-[2-cyclohexyl-1-(4-fluorocyclohexa-2,4-dien-1-yl)-6-methanimidoyl-3-methylindol-5-yl]-2,2-dimethylpropanamide
CID 155734474
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(2-methyl-1-methylsulfonylpropan-2-yl)indol-3-yl]benzoic acid
CID 155734580
N-[2-chloro-4-(4-fluorophenyl)-6-methanimidoyl-8-methyl-3-propan-2-ylquinolin-7-yl]-2,2-dimethylpropanamide
CID 166783482
methyl 4-[6-bromo-1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate
CID 155285090
methyl 4-[(3-fluorophenyl)carbamoyl]benzoate
CID 9412634
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-acetamidobenzoate
CID 7654382
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
CID 155734786

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(2,2-dimethylpropanoylamino)-1-(3-fluorophenyl)-6-methanimidoyl-2-methylindol-3-yl]benzoate?
The IUPAC name of methyl 4-[5-(2,2-dimethylpropanoylamino)-1-(3-fluorophenyl)-6-methanimidoyl-2-methylindol-3-yl]benzoate (CID 155734631) is methyl 4-[5-(2,2-dimethylpropanoylamino)-1-(3-fluorophenyl)-6-methanimidoyl-2-methylindol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[5-(2,2-dimethylpropanoylamino)-1-(3-fluorophenyl)-6-methanimidoyl-2-methylindol-3-yl]benzoate?
The canonical SMILES for methyl 4-[5-(2,2-dimethylpropanoylamino)-1-(3-fluorophenyl)-6-methanimidoyl-2-methylindol-3-yl]benzoate is [H]/N=C/c1cc2c(cc1NC(=O)C(C)(C)C)c(-c1ccc(C(=O)OC)cc1)c(C)n2-c1cccc(F)c1.
What is the InChIKey of methyl 4-[5-(2,2-dimethylpropanoylamino)-1-(3-fluorophenyl)-6-methanimidoyl-2-methylindol-3-yl]benzoate?
The InChIKey is MULDSHPDMNSHGR-WCMJOSRZSA-N. The full InChI is InChI=1S/C29H28FN3O3/c1-17-26(18-9-11-19(12-10-18)27(34)36-5)23-15-24(32-28(35)29(2,3)4)20(16-31)13-25(23)33(17)22-8-6-7-21(30)14-22/h6-16,31H,1-5H3,(H,32,35)/b31-16+.
What are the key properties of methyl 4-[5-(2,2-dimethylpropanoylamino)-1-(3-fluorophenyl)-6-methanimidoyl-2-methylindol-3-yl]benzoate?
methyl 4-[5-(2,2-dimethylpropanoylamino)-1-(3-fluorophenyl)-6-methanimidoyl-2-methylindol-3-yl]benzoate has a molecular weight of 485.56 g/mol, XLogP of 6.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(2,2-dimethylpropanoylamino)-1-(3-fluorophenyl)-6-methanimidoyl-2-methylindol-3-yl]benzoate is sourced from PubChem (CID 155734631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).