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

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 Name	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
Molecular Formula	C27H20ClF2IN2O3
Molecular Weight	620.82 g/mol
Exact Mass	620.02
IUPAC Name	1-[(2-chloro-6-fluorophenyl)methyl]-N-[(5-fluoro-1-benzofuran-2-yl)methyl]-4-iodo-3,3-dimethyl-2-oxoindole-6-carboxamide
SMILES	CC1(C)C(=O)N(Cc2c(F)cccc2Cl)c2cc(C(=O)NCc3cc4cc(F)ccc4o3)cc(I)c21
InChI	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)
InChIKey	KLLFCYMYPGMNKG-UHFFFAOYSA-N
XLogP	6.72
TPSA	62.55 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	5
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.82
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

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).