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

C26H18F4IN3O2 — CID 137367683

IUPAC1-[(2-cyano-6-fluorophenyl)methyl]-4-iodo-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide
SMILESCC1(C)C(=O)N(Cc2c(F)cccc2C#N)c2cc(C(=O)NCc3c(F)cc(F)cc3F)cc(I)c21
InChIInChI=1S/C26H18F4IN3O2/c1-26(2)23-21(31)6-14(24(35)33-11-16-19(29)8-15(27)9-20(16)30)7-22(23)34(25(26)36)12-17-13(10-32)4-3-5-18(17)28/h3-9H,11-12H2,1-2H3,(H,33,35)
InChIKeyNIVJRTXUJKPQIW-UHFFFAOYSA-N
MW607.35 g/mol
LogP5.47
Rot. Bonds5

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

1-[(2-cyano-6-fluorophenyl)methyl]-4-iodo-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide (PubChem CID 137367683) has the molecular formula C26H18F4IN3O2 and a molecular weight of 607.35 g/mol. Its IUPAC name is 1-[(2-cyano-6-fluorophenyl)methyl]-4-iodo-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide.

Molecular Properties

Compound Name1-[(2-cyano-6-fluorophenyl)methyl]-4-iodo-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide
PubChem CID137367683
Molecular FormulaC26H18F4IN3O2
Molecular Weight607.35 g/mol
Exact Mass607.04
IUPAC Name1-[(2-cyano-6-fluorophenyl)methyl]-4-iodo-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide
SMILESCC1(C)C(=O)N(Cc2c(F)cccc2C#N)c2cc(C(=O)NCc3c(F)cc(F)cc3F)cc(I)c21
InChIInChI=1S/C26H18F4IN3O2/c1-26(2)23-21(31)6-14(24(35)33-11-16-19(29)8-15(27)9-20(16)30)7-22(23)34(25(26)36)12-17-13(10-32)4-3-5-18(17)28/h3-9H,11-12H2,1-2H3,(H,33,35)
InChIKeyNIVJRTXUJKPQIW-UHFFFAOYSA-N
XLogP5.47
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.35
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyano-6-fluorophenyl)methyl]-4-iodo-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide?
The IUPAC name of 1-[(2-cyano-6-fluorophenyl)methyl]-4-iodo-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide (CID 137367683) is 1-[(2-cyano-6-fluorophenyl)methyl]-4-iodo-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide.
What is the SMILES notation for 1-[(2-cyano-6-fluorophenyl)methyl]-4-iodo-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide?
The canonical SMILES for 1-[(2-cyano-6-fluorophenyl)methyl]-4-iodo-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide is CC1(C)C(=O)N(Cc2c(F)cccc2C#N)c2cc(C(=O)NCc3c(F)cc(F)cc3F)cc(I)c21.
What is the InChIKey of 1-[(2-cyano-6-fluorophenyl)methyl]-4-iodo-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide?
The InChIKey is NIVJRTXUJKPQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F4IN3O2/c1-26(2)23-21(31)6-14(24(35)33-11-16-19(29)8-15(27)9-20(16)30)7-22(23)34(25(26)36)12-17-13(10-32)4-3-5-18(17)28/h3-9H,11-12H2,1-2H3,(H,33,35).
What are the key properties of 1-[(2-cyano-6-fluorophenyl)methyl]-4-iodo-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide?
1-[(2-cyano-6-fluorophenyl)methyl]-4-iodo-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide has a molecular weight of 607.35 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyano-6-fluorophenyl)methyl]-4-iodo-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide is sourced from PubChem (CID 137367683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).