1-[(2-chloro-6-fluorophenyl)methyl]-N-[(5-fluoro-1-benzofuran-2-yl)methyl]-4-iodo-3,3-dimethyl-2-oxoindole-6-carboxamide

C27H20ClF2IN2O3 — CID 137367694

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-N-[(5-fluoro-1-benzofuran-2-yl)methyl]-4-iodo-3,3-dimethyl-2-oxoindole-6-carboxamide
SMILESCC1(C)C(=O)N(Cc2c(F)cccc2Cl)c2cc(C(=O)NCc3cc4cc(F)ccc4o3)cc(I)c21
InChIInChI=1S/C27H20ClF2IN2O3/c1-27(2)24-21(31)10-15(25(34)32-12-17-9-14-8-16(29)6-7-23(14)36-17)11-22(24)33(26(27)35)13-18-19(28)4-3-5-20(18)30/h3-11H,12-13H2,1-2H3,(H,32,34)
InChIKeyKLLFCYMYPGMNKG-UHFFFAOYSA-N
MW620.82 g/mol
LogP6.72
Rot. Bonds5

About 1-[(2-chloro-6-fluorophenyl)methyl]-N-[(5-fluoro-1-benzofuran-2-yl)methyl]-4-iodo-3,3-dimethyl-2-oxoindole-6-carboxamide

1-[(2-chloro-6-fluorophenyl)methyl]-N-[(5-fluoro-1-benzofuran-2-yl)methyl]-4-iodo-3,3-dimethyl-2-oxoindole-6-carboxamide (PubChem CID 137367694) has the molecular formula C27H20ClF2IN2O3 and a molecular weight of 620.82 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-N-[(5-fluoro-1-benzofuran-2-yl)methyl]-4-iodo-3,3-dimethyl-2-oxoindole-6-carboxamide.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-N-[(5-fluoro-1-benzofuran-2-yl)methyl]-4-iodo-3,3-dimethyl-2-oxoindole-6-carboxamide
PubChem CID137367694
Molecular FormulaC27H20ClF2IN2O3
Molecular Weight620.82 g/mol
Exact Mass620.02
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-N-[(5-fluoro-1-benzofuran-2-yl)methyl]-4-iodo-3,3-dimethyl-2-oxoindole-6-carboxamide
SMILESCC1(C)C(=O)N(Cc2c(F)cccc2Cl)c2cc(C(=O)NCc3cc4cc(F)ccc4o3)cc(I)c21
InChIInChI=1S/C27H20ClF2IN2O3/c1-27(2)24-21(31)10-15(25(34)32-12-17-9-14-8-16(29)6-7-23(14)36-17)11-22(24)33(26(27)35)13-18-19(28)4-3-5-20(18)30/h3-11H,12-13H2,1-2H3,(H,32,34)
InChIKeyKLLFCYMYPGMNKG-UHFFFAOYSA-N
XLogP6.72
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.82
LogP ≤ 56.72
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-chloro-6-fluorophenyl)methyl]-N-[(5-fluoro-1-benzofuran-2-yl)methyl]-4-iodo-3,3-dimethyl-2-oxoindole-6-carboxamide?
The IUPAC name of 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) is 1-[(2-chloro-6-fluorophenyl)methyl]-N-[(5-fluoro-1-benzofuran-2-yl)methyl]-4-iodo-3,3-dimethyl-2-oxoindole-6-carboxamide.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-N-[(5-fluoro-1-benzofuran-2-yl)methyl]-4-iodo-3,3-dimethyl-2-oxoindole-6-carboxamide?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-N-[(5-fluoro-1-benzofuran-2-yl)methyl]-4-iodo-3,3-dimethyl-2-oxoindole-6-carboxamide is CC1(C)C(=O)N(Cc2c(F)cccc2Cl)c2cc(C(=O)NCc3cc4cc(F)ccc4o3)cc(I)c21.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-N-[(5-fluoro-1-benzofuran-2-yl)methyl]-4-iodo-3,3-dimethyl-2-oxoindole-6-carboxamide?
The InChIKey is KLLFCYMYPGMNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF2IN2O3/c1-27(2)24-21(31)10-15(25(34)32-12-17-9-14-8-16(29)6-7-23(14)36-17)11-22(24)33(26(27)35)13-18-19(28)4-3-5-20(18)30/h3-11H,12-13H2,1-2H3,(H,32,34).
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-N-[(5-fluoro-1-benzofuran-2-yl)methyl]-4-iodo-3,3-dimethyl-2-oxoindole-6-carboxamide?
1-[(2-chloro-6-fluorophenyl)methyl]-N-[(5-fluoro-1-benzofuran-2-yl)methyl]-4-iodo-3,3-dimethyl-2-oxoindole-6-carboxamide has a molecular weight of 620.82 g/mol, XLogP of 6.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-N-[(5-fluoro-1-benzofuran-2-yl)methyl]-4-iodo-3,3-dimethyl-2-oxoindole-6-carboxamide is sourced from PubChem (CID 137367694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).