2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]acetamide

C26H25FN4O2 — CID 60550111

IUPAC2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]acetamide
SMILESCc1cccc(NC(=O)Nc2cccc(CNC(=O)Cc3c(C)[nH]c4ccc(F)cc34)c2)c1
InChIInChI=1S/C26H25FN4O2/c1-16-5-3-7-20(11-16)30-26(33)31-21-8-4-6-18(12-21)15-28-25(32)14-22-17(2)29-24-10-9-19(27)13-23(22)24/h3-13,29H,14-15H2,1-2H3,(H,28,32)(H2,30,31,33)
InChIKeyZJRDXLPZUPYZBS-UHFFFAOYSA-N
MW444.51 g/mol
LogP5.43
Rot. Bonds6

About 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]acetamide

2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]acetamide (PubChem CID 60550111) has the molecular formula C26H25FN4O2 and a molecular weight of 444.51 g/mol. Its IUPAC name is 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]acetamide
PubChem CID60550111
Molecular FormulaC26H25FN4O2
Molecular Weight444.51 g/mol
Exact Mass444.20
IUPAC Name2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]acetamide
SMILESCc1cccc(NC(=O)Nc2cccc(CNC(=O)Cc3c(C)[nH]c4ccc(F)cc34)c2)c1
InChIInChI=1S/C26H25FN4O2/c1-16-5-3-7-20(11-16)30-26(33)31-21-8-4-6-18(12-21)15-28-25(32)14-22-17(2)29-24-10-9-19(27)13-23(22)24/h3-13,29H,14-15H2,1-2H3,(H,28,32)(H2,30,31,33)
InChIKeyZJRDXLPZUPYZBS-UHFFFAOYSA-N
XLogP5.43
TPSA86.02 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-dimethylphenyl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide
CID 31901245
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[3-(2-methoxyethylsulfamoylmethyl)phenyl]acetamide
CID 91954220
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-(4-methylphenyl)acetamide
CID 31855827
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide
CID 31908743
1-[(3-fluorophenyl)methyl]-3-(3-methylphenyl)urea
CID 47172104
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-pyridin-4-ylacetamide
CID 10826823
N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-[(2-phenylacetyl)amino]propanamide
CID 55958052
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[[2-(methoxymethyl)phenyl]methyl]acetamide
CID 32607717
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-pyridin-3-ylacetamide
CID 3655714
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-prop-2-enylacetamide
CID 31899230
N-[2-(2-ethylanilino)-2-oxoethyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide
CID 31856595
N-(2-tert-butylphenyl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide
CID 113211880

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]acetamide?
The IUPAC name of 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]acetamide (CID 60550111) is 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]acetamide.
What is the SMILES notation for 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]acetamide?
The canonical SMILES for 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]acetamide is Cc1cccc(NC(=O)Nc2cccc(CNC(=O)Cc3c(C)[nH]c4ccc(F)cc34)c2)c1.
What is the InChIKey of 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]acetamide?
The InChIKey is ZJRDXLPZUPYZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O2/c1-16-5-3-7-20(11-16)30-26(33)31-21-8-4-6-18(12-21)15-28-25(32)14-22-17(2)29-24-10-9-19(27)13-23(22)24/h3-13,29H,14-15H2,1-2H3,(H,28,32)(H2,30,31,33).
What are the key properties of 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]acetamide?
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]acetamide has a molecular weight of 444.51 g/mol, XLogP of 5.43, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]acetamide is sourced from PubChem (CID 60550111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).