5-methyl-4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione

C18H22BNO4S — CID 170803786

IUPAC5-methyl-4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione
SMILESCc1ccc2c(c1C=C(CS)B1OC(C)(C)C(C)(C)O1)C(=O)C(=O)N2
InChIInChI=1S/C18H22BNO4S/c1-10-6-7-13-14(15(21)16(22)20-13)12(10)8-11(9-25)19-23-17(2,3)18(4,5)24-19/h6-8,25H,9H2,1-5H3,(H,20,21,22)
InChIKeyAVNYWAWFNRQBPS-UHFFFAOYSA-N
MW359.26 g/mol
LogP3.07
Rot. Bonds3

About 5-methyl-4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione

5-methyl-4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione (PubChem CID 170803786) has the molecular formula C18H22BNO4S and a molecular weight of 359.26 g/mol. Its IUPAC name is 5-methyl-4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-methyl-4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione
PubChem CID170803786
Molecular FormulaC18H22BNO4S
Molecular Weight359.26 g/mol
Exact Mass359.14
IUPAC Name5-methyl-4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione
SMILESCc1ccc2c(c1C=C(CS)B1OC(C)(C)C(C)(C)O1)C(=O)C(=O)N2
InChIInChI=1S/C18H22BNO4S/c1-10-6-7-13-14(15(21)16(22)20-13)12(10)8-11(9-25)19-23-17(2,3)18(4,5)24-19/h6-8,25H,9H2,1-5H3,(H,20,21,22)
InChIKeyAVNYWAWFNRQBPS-UHFFFAOYSA-N
XLogP3.07
TPSA64.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-methyl-4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)prop-2-ene-1-thiol
CID 170802907
3-methyl-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170803345
5-methyl-4-(3-sulfanylprop-1-enyl)-1H-indole-2,3-dione
CID 169455960
2-methyl-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170802701
3-(5-chloro-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802597
2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-pyridin-4-one
CID 170802578
4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170802686
4-(3-bromoprop-1-enyl)-5-methyl-1H-indole-2,3-dione
CID 169476229
5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-sulfonamide
CID 170803160
3-(5-methoxy-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802996
3-(3,5-dichloro-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802814
5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione
CID 170815138

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione?
The IUPAC name of 5-methyl-4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione (CID 170803786) is 5-methyl-4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione.
What is the SMILES notation for 5-methyl-4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione?
The canonical SMILES for 5-methyl-4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione is Cc1ccc2c(c1C=C(CS)B1OC(C)(C)C(C)(C)O1)C(=O)C(=O)N2.
What is the InChIKey of 5-methyl-4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione?
The InChIKey is AVNYWAWFNRQBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BNO4S/c1-10-6-7-13-14(15(21)16(22)20-13)12(10)8-11(9-25)19-23-17(2,3)18(4,5)24-19/h6-8,25H,9H2,1-5H3,(H,20,21,22).
What are the key properties of 5-methyl-4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione?
5-methyl-4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione has a molecular weight of 359.26 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione is sourced from PubChem (CID 170803786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).