7-isocyano-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

C22H23BN2O4S — CID 166042030

IUPAC7-isocyano-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILES[C-]#[N+]c1ccc(B2OC(C)(C)C(C)(C)O2)c2ccn(S(=O)(=O)c3ccc(C)cc3)c12
InChIInChI=1S/C22H23BN2O4S/c1-15-7-9-16(10-8-15)30(26,27)25-14-13-17-18(11-12-19(24-6)20(17)25)23-28-21(2,3)22(4,5)29-23/h7-14H,1-5H3
InChIKeyPWNZQZMUQHWHCH-UHFFFAOYSA-N
MW422.32 g/mol
LogP4.04
Rot. Bonds3

About 7-isocyano-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

7-isocyano-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (PubChem CID 166042030) has the molecular formula C22H23BN2O4S and a molecular weight of 422.32 g/mol. Its IUPAC name is 7-isocyano-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

Molecular Properties

Compound Name7-isocyano-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
PubChem CID166042030
Molecular FormulaC22H23BN2O4S
Molecular Weight422.32 g/mol
Exact Mass422.15
IUPAC Name7-isocyano-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILES[C-]#[N+]c1ccc(B2OC(C)(C)C(C)(C)O2)c2ccn(S(=O)(=O)c3ccc(C)cc3)c12
InChIInChI=1S/C22H23BN2O4S/c1-15-7-9-16(10-8-15)30(26,27)25-14-13-17-18(11-12-19(24-6)20(17)25)23-28-21(2,3)22(4,5)29-23/h7-14H,1-5H3
InChIKeyPWNZQZMUQHWHCH-UHFFFAOYSA-N
XLogP4.04
TPSA61.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one
CID 86721062
6-fluoro-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 151947464
1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-7-carbonitrile
CID 123933161
1-(4-methylphenyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydroindole
CID 171650218
1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-c]pyridine
CID 67200907
7-methoxy-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine
CID 123135650
1-(4-methylphenyl)sulfonyl-5-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
CID 123135452
3-bromo-1-(4-methylphenyl)sulfonyl-7-nitroindole;methane;1-(4-methylphenyl)sulfonyl-7-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 163842628
2,3-dimethyl-1-(4-methylphenyl)sulfonylpyrrole
CID 102326520
2-(3-isocyano-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 154604931
5-fluoro-4-methoxy-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyrrolo[2,3-b]pyridine
CID 70821997
8,9,14,14-tetramethyl-4-(4-methylphenyl)sulfonyl-13,15-dioxa-4-azapentacyclo[9.5.1.02,10.03,7.012,16]heptadeca-2(10),3(7),5,8-tetraene
CID 135018064

Frequently Asked Questions

What is the IUPAC name of 7-isocyano-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The IUPAC name of 7-isocyano-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (CID 166042030) is 7-isocyano-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.
What is the SMILES notation for 7-isocyano-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The canonical SMILES for 7-isocyano-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is [C-]#[N+]c1ccc(B2OC(C)(C)C(C)(C)O2)c2ccn(S(=O)(=O)c3ccc(C)cc3)c12.
What is the InChIKey of 7-isocyano-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The InChIKey is PWNZQZMUQHWHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BN2O4S/c1-15-7-9-16(10-8-15)30(26,27)25-14-13-17-18(11-12-19(24-6)20(17)25)23-28-21(2,3)22(4,5)29-23/h7-14H,1-5H3.
What are the key properties of 7-isocyano-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
7-isocyano-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole has a molecular weight of 422.32 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-isocyano-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is sourced from PubChem (CID 166042030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).