2-[2-[3-(4-acetyl-2-chlorophenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfonyl-5-hydroxyindol-3-yl]-3-isocyanobenzonitrile

C37H22ClF2N3O4S — CID 159931012

IUPAC2-[2-[3-(4-acetyl-2-chlorophenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfonyl-5-hydroxyindol-3-yl]-3-isocyanobenzonitrile
SMILES[C-]#[N+]c1cccc(C#N)c1-c1c(-c2cccc(-c3ccc(C(C)=O)cc3Cl)c2)n(S(=O)(=O)c2ccc(C(F)F)cc2)c2ccc(O)cc12
InChIInChI=1S/C37H22ClF2N3O4S/c1-21(44)23-11-15-29(31(38)18-23)24-5-3-6-25(17-24)36-35(34-26(20-41)7-4-8-32(34)42-2)30-19-27(45)12-16-33(30)43(36)48(46,47)28-13-9-22(10-14-28)37(39)40/h3-19,37,45H,1H3
InChIKeyNZQFPHBQAMZCIH-UHFFFAOYSA-N
MW678.12 g/mol
LogP9.80
Rot. Bonds7

About 2-[2-[3-(4-acetyl-2-chlorophenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfonyl-5-hydroxyindol-3-yl]-3-isocyanobenzonitrile

2-[2-[3-(4-acetyl-2-chlorophenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfonyl-5-hydroxyindol-3-yl]-3-isocyanobenzonitrile (PubChem CID 159931012) has the molecular formula C37H22ClF2N3O4S and a molecular weight of 678.12 g/mol. Its IUPAC name is 2-[2-[3-(4-acetyl-2-chlorophenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfonyl-5-hydroxyindol-3-yl]-3-isocyanobenzonitrile.

Molecular Properties

Compound Name2-[2-[3-(4-acetyl-2-chlorophenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfonyl-5-hydroxyindol-3-yl]-3-isocyanobenzonitrile
PubChem CID159931012
Molecular FormulaC37H22ClF2N3O4S
Molecular Weight678.12 g/mol
Exact Mass677.10
IUPAC Name2-[2-[3-(4-acetyl-2-chlorophenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfonyl-5-hydroxyindol-3-yl]-3-isocyanobenzonitrile
SMILES[C-]#[N+]c1cccc(C#N)c1-c1c(-c2cccc(-c3ccc(C(C)=O)cc3Cl)c2)n(S(=O)(=O)c2ccc(C(F)F)cc2)c2ccc(O)cc12
InChIInChI=1S/C37H22ClF2N3O4S/c1-21(44)23-11-15-29(31(38)18-23)24-5-3-6-25(17-24)36-35(34-26(20-41)7-4-8-32(34)42-2)30-19-27(45)12-16-33(30)43(36)48(46,47)28-13-9-22(10-14-28)37(39)40/h3-19,37,45H,1H3
InChIKeyNZQFPHBQAMZCIH-UHFFFAOYSA-N
XLogP9.80
TPSA104.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.12
LogP ≤ 59.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-acetyl-2-chlorophenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfonyl-5-hydroxyindol-3-yl]-3-isocyanobenzonitrile?
The IUPAC name of 2-[2-[3-(4-acetyl-2-chlorophenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfonyl-5-hydroxyindol-3-yl]-3-isocyanobenzonitrile (CID 159931012) is 2-[2-[3-(4-acetyl-2-chlorophenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfonyl-5-hydroxyindol-3-yl]-3-isocyanobenzonitrile.
What is the SMILES notation for 2-[2-[3-(4-acetyl-2-chlorophenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfonyl-5-hydroxyindol-3-yl]-3-isocyanobenzonitrile?
The canonical SMILES for 2-[2-[3-(4-acetyl-2-chlorophenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfonyl-5-hydroxyindol-3-yl]-3-isocyanobenzonitrile is [C-]#[N+]c1cccc(C#N)c1-c1c(-c2cccc(-c3ccc(C(C)=O)cc3Cl)c2)n(S(=O)(=O)c2ccc(C(F)F)cc2)c2ccc(O)cc12.
What is the InChIKey of 2-[2-[3-(4-acetyl-2-chlorophenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfonyl-5-hydroxyindol-3-yl]-3-isocyanobenzonitrile?
The InChIKey is NZQFPHBQAMZCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22ClF2N3O4S/c1-21(44)23-11-15-29(31(38)18-23)24-5-3-6-25(17-24)36-35(34-26(20-41)7-4-8-32(34)42-2)30-19-27(45)12-16-33(30)43(36)48(46,47)28-13-9-22(10-14-28)37(39)40/h3-19,37,45H,1H3.
What are the key properties of 2-[2-[3-(4-acetyl-2-chlorophenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfonyl-5-hydroxyindol-3-yl]-3-isocyanobenzonitrile?
2-[2-[3-(4-acetyl-2-chlorophenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfonyl-5-hydroxyindol-3-yl]-3-isocyanobenzonitrile has a molecular weight of 678.12 g/mol, XLogP of 9.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(4-acetyl-2-chlorophenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfonyl-5-hydroxyindol-3-yl]-3-isocyanobenzonitrile is sourced from PubChem (CID 159931012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).