4-iodo-3,3-dimethyl-1-[(3-methylphenyl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide

C26H22F3IN2O2 — CID 137367658

IUPAC4-iodo-3,3-dimethyl-1-[(3-methylphenyl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide
SMILESCc1cccc(CN2C(=O)C(C)(C)c3c(I)cc(C(=O)NCc4c(F)cc(F)cc4F)cc32)c1
InChIInChI=1S/C26H22F3IN2O2/c1-14-5-4-6-15(7-14)13-32-22-9-16(8-21(30)23(22)26(2,3)25(32)34)24(33)31-12-18-19(28)10-17(27)11-20(18)29/h4-11H,12-13H2,1-3H3,(H,31,33)
InChIKeyTWGXSPJBVSYASN-UHFFFAOYSA-N
MW578.37 g/mol
LogP5.77
Rot. Bonds5

About 4-iodo-3,3-dimethyl-1-[(3-methylphenyl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide

4-iodo-3,3-dimethyl-1-[(3-methylphenyl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide (PubChem CID 137367658) has the molecular formula C26H22F3IN2O2 and a molecular weight of 578.37 g/mol. Its IUPAC name is 4-iodo-3,3-dimethyl-1-[(3-methylphenyl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide.

Molecular Properties

Compound Name4-iodo-3,3-dimethyl-1-[(3-methylphenyl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide
PubChem CID137367658
Molecular FormulaC26H22F3IN2O2
Molecular Weight578.37 g/mol
Exact Mass578.07
IUPAC Name4-iodo-3,3-dimethyl-1-[(3-methylphenyl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide
SMILESCc1cccc(CN2C(=O)C(C)(C)c3c(I)cc(C(=O)NCc4c(F)cc(F)cc4F)cc32)c1
InChIInChI=1S/C26H22F3IN2O2/c1-14-5-4-6-15(7-14)13-32-22-9-16(8-21(30)23(22)26(2,3)25(32)34)24(33)31-12-18-19(28)10-17(27)11-20(18)29/h4-11H,12-13H2,1-3H3,(H,31,33)
InChIKeyTWGXSPJBVSYASN-UHFFFAOYSA-N
XLogP5.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.37
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-iodo-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide
CID 137367580
1-[(2-cyano-6-fluorophenyl)methyl]-4-iodo-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide
CID 137367683
N-[(3,5-difluorophenyl)methyl]-4-iodo-3,3-dimethyl-1-[(5-methylfuran-2-yl)methyl]-2-oxoindole-6-carboxamide
CID 137367502
1-[(2-chloro-6-fluorophenyl)methyl]-4-iodo-3,3-dimethyl-N-[(5-methylfuran-2-yl)methyl]-2-oxoindole-6-carboxamide
CID 137367709
1-[(2-carbamoyl-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide
CID 170071729
1-[(2-chloro-6-fluorophenyl)methyl]-N-[(5-fluoro-1-benzofuran-2-yl)methyl]-4-iodo-3,3-dimethyl-2-oxoindole-6-carboxamide
CID 137367694
1-[(3,5-difluorophenyl)methyl]-3-fluoro-3-methyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide
CID 146592779
1-[(3,5-difluorophenyl)methyl]-3-methyl-2-oxo-6-N-[(2,4,6-trifluorophenyl)methyl]indole-3,6-dicarboxamide
CID 142502484
methyl 2-[[3,3-dimethyl-2-oxo-6-[(2,4,6-trifluorophenyl)methylcarbamoyl]indol-1-yl]methyl]-3-fluorobenzoate
CID 170074156
1-[(4-azidophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide
CID 146592702
3,3-dimethyl-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide
CID 146592799
1-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide
CID 142502572

Frequently Asked Questions

What is the IUPAC name of 4-iodo-3,3-dimethyl-1-[(3-methylphenyl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide?
The IUPAC name of 4-iodo-3,3-dimethyl-1-[(3-methylphenyl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide (CID 137367658) is 4-iodo-3,3-dimethyl-1-[(3-methylphenyl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide.
What is the SMILES notation for 4-iodo-3,3-dimethyl-1-[(3-methylphenyl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide?
The canonical SMILES for 4-iodo-3,3-dimethyl-1-[(3-methylphenyl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide is Cc1cccc(CN2C(=O)C(C)(C)c3c(I)cc(C(=O)NCc4c(F)cc(F)cc4F)cc32)c1.
What is the InChIKey of 4-iodo-3,3-dimethyl-1-[(3-methylphenyl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide?
The InChIKey is TWGXSPJBVSYASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3IN2O2/c1-14-5-4-6-15(7-14)13-32-22-9-16(8-21(30)23(22)26(2,3)25(32)34)24(33)31-12-18-19(28)10-17(27)11-20(18)29/h4-11H,12-13H2,1-3H3,(H,31,33).
What are the key properties of 4-iodo-3,3-dimethyl-1-[(3-methylphenyl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide?
4-iodo-3,3-dimethyl-1-[(3-methylphenyl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide has a molecular weight of 578.37 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-3,3-dimethyl-1-[(3-methylphenyl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide is sourced from PubChem (CID 137367658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).