5-[(6-isocyano-4-methyl-2,3-dihydroindol-1-yl)sulfonyl]-4-methyl-2H-isoquinolin-1-one

C20H17N3O3S — CID 153490363

IUPAC5-[(6-isocyano-4-methyl-2,3-dihydroindol-1-yl)sulfonyl]-4-methyl-2H-isoquinolin-1-one
SMILES[C-]#[N+]c1cc(C)c2c(c1)N(S(=O)(=O)c1cccc3c(=O)[nH]cc(C)c13)CC2
InChIInChI=1S/C20H17N3O3S/c1-12-9-14(21-3)10-17-15(12)7-8-23(17)27(25,26)18-6-4-5-16-19(18)13(2)11-22-20(16)24/h4-6,9-11H,7-8H2,1-2H3,(H,22,24)
InChIKeyOVDFWDYASYWAAQ-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.45
Rot. Bonds2

About 5-[(6-isocyano-4-methyl-2,3-dihydroindol-1-yl)sulfonyl]-4-methyl-2H-isoquinolin-1-one

5-[(6-isocyano-4-methyl-2,3-dihydroindol-1-yl)sulfonyl]-4-methyl-2H-isoquinolin-1-one (PubChem CID 153490363) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is 5-[(6-isocyano-4-methyl-2,3-dihydroindol-1-yl)sulfonyl]-4-methyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-[(6-isocyano-4-methyl-2,3-dihydroindol-1-yl)sulfonyl]-4-methyl-2H-isoquinolin-1-one
PubChem CID153490363
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name5-[(6-isocyano-4-methyl-2,3-dihydroindol-1-yl)sulfonyl]-4-methyl-2H-isoquinolin-1-one
SMILES[C-]#[N+]c1cc(C)c2c(c1)N(S(=O)(=O)c1cccc3c(=O)[nH]cc(C)c13)CC2
InChIInChI=1S/C20H17N3O3S/c1-12-9-14(21-3)10-17-15(12)7-8-23(17)27(25,26)18-6-4-5-16-19(18)13(2)11-22-20(16)24/h4-6,9-11H,7-8H2,1-2H3,(H,22,24)
InChIKeyOVDFWDYASYWAAQ-UHFFFAOYSA-N
XLogP3.45
TPSA74.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-[(6-isocyano-4-methyl-2,3-dihydroindol-1-yl)sulfonyl]-4-methyl-2H-isoquinolin-1-one?
The IUPAC name of 5-[(6-isocyano-4-methyl-2,3-dihydroindol-1-yl)sulfonyl]-4-methyl-2H-isoquinolin-1-one (CID 153490363) is 5-[(6-isocyano-4-methyl-2,3-dihydroindol-1-yl)sulfonyl]-4-methyl-2H-isoquinolin-1-one.
What is the SMILES notation for 5-[(6-isocyano-4-methyl-2,3-dihydroindol-1-yl)sulfonyl]-4-methyl-2H-isoquinolin-1-one?
The canonical SMILES for 5-[(6-isocyano-4-methyl-2,3-dihydroindol-1-yl)sulfonyl]-4-methyl-2H-isoquinolin-1-one is [C-]#[N+]c1cc(C)c2c(c1)N(S(=O)(=O)c1cccc3c(=O)[nH]cc(C)c13)CC2.
What is the InChIKey of 5-[(6-isocyano-4-methyl-2,3-dihydroindol-1-yl)sulfonyl]-4-methyl-2H-isoquinolin-1-one?
The InChIKey is OVDFWDYASYWAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-12-9-14(21-3)10-17-15(12)7-8-23(17)27(25,26)18-6-4-5-16-19(18)13(2)11-22-20(16)24/h4-6,9-11H,7-8H2,1-2H3,(H,22,24).
What are the key properties of 5-[(6-isocyano-4-methyl-2,3-dihydroindol-1-yl)sulfonyl]-4-methyl-2H-isoquinolin-1-one?
5-[(6-isocyano-4-methyl-2,3-dihydroindol-1-yl)sulfonyl]-4-methyl-2H-isoquinolin-1-one has a molecular weight of 379.44 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-isocyano-4-methyl-2,3-dihydroindol-1-yl)sulfonyl]-4-methyl-2H-isoquinolin-1-one is sourced from PubChem (CID 153490363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).