N-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]sulfanyl]methanamine

C16H23BN2O2S — CID 143565826

IUPACN-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]sulfanyl]methanamine
SMILESCN(C)Sc1cc(B2OC(C)(C)C(C)(C)O2)c2cc[nH]c2c1
InChIInChI=1S/C16H23BN2O2S/c1-15(2)16(3,4)21-17(20-15)13-9-11(22-19(5)6)10-14-12(13)7-8-18-14/h7-10,18H,1-6H3
InChIKeyBPLYFMXPFZJDEI-UHFFFAOYSA-N
MW318.25 g/mol
LogP3.04
Rot. Bonds3

About N-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]sulfanyl]methanamine

N-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]sulfanyl]methanamine (PubChem CID 143565826) has the molecular formula C16H23BN2O2S and a molecular weight of 318.25 g/mol. Its IUPAC name is N-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]sulfanyl]methanamine.

Molecular Properties

Compound NameN-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]sulfanyl]methanamine
PubChem CID143565826
Molecular FormulaC16H23BN2O2S
Molecular Weight318.25 g/mol
Exact Mass318.16
IUPAC NameN-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]sulfanyl]methanamine
SMILESCN(C)Sc1cc(B2OC(C)(C)C(C)(C)O2)c2cc[nH]c2c1
InChIInChI=1S/C16H23BN2O2S/c1-15(2)16(3,4)21-17(20-15)13-9-11(22-19(5)6)10-14-12(13)7-8-18-14/h7-10,18H,1-6H3
InChIKeyBPLYFMXPFZJDEI-UHFFFAOYSA-N
XLogP3.04
TPSA37.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluoro-5-methylsulfanylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131676885
4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 66897544
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-4-carbonitrile
CID 46191824
1-bromo-2-propan-2-ylbenzene;4-(2-propan-2-ylphenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 162055126
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 175179905
4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 134715900
N,N,3-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 66587807
5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
CID 123135391
3-(1H-pyrrol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 135997587
4-(dimethylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 53426396
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carbaldehyde
CID 167741454
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,6-dihydropyrrolo[2,3-b]azepine
CID 143838083

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]sulfanyl]methanamine?
The IUPAC name of N-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]sulfanyl]methanamine (CID 143565826) is N-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]sulfanyl]methanamine.
What is the SMILES notation for N-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]sulfanyl]methanamine?
The canonical SMILES for N-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]sulfanyl]methanamine is CN(C)Sc1cc(B2OC(C)(C)C(C)(C)O2)c2cc[nH]c2c1.
What is the InChIKey of N-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]sulfanyl]methanamine?
The InChIKey is BPLYFMXPFZJDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BN2O2S/c1-15(2)16(3,4)21-17(20-15)13-9-11(22-19(5)6)10-14-12(13)7-8-18-14/h7-10,18H,1-6H3.
What are the key properties of N-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]sulfanyl]methanamine?
N-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]sulfanyl]methanamine has a molecular weight of 318.25 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]sulfanyl]methanamine is sourced from PubChem (CID 143565826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).