1-cyclopentylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

C19H26BNO4S — CID 153394928

IUPAC1-cyclopentylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCC1(C)OB(c2cccc3c2ccn3S(=O)(=O)C2CCCC2)OC1(C)C
InChIInChI=1S/C19H26BNO4S/c1-18(2)19(3,4)25-20(24-18)16-10-7-11-17-15(16)12-13-21(17)26(22,23)14-8-5-6-9-14/h7,10-14H,5-6,8-9H2,1-4H3
InChIKeyPMMROCOXUYYFDI-UHFFFAOYSA-N
MW375.30 g/mol
LogP3.06
Rot. Bonds3

About 1-cyclopentylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

1-cyclopentylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (PubChem CID 153394928) has the molecular formula C19H26BNO4S and a molecular weight of 375.30 g/mol. Its IUPAC name is 1-cyclopentylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

Molecular Properties

Compound Name1-cyclopentylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
PubChem CID153394928
Molecular FormulaC19H26BNO4S
Molecular Weight375.30 g/mol
Exact Mass375.17
IUPAC Name1-cyclopentylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCC1(C)OB(c2cccc3c2ccn3S(=O)(=O)C2CCCC2)OC1(C)C
InChIInChI=1S/C19H26BNO4S/c1-18(2)19(3,4)25-20(24-18)16-10-7-11-17-15(16)12-13-21(17)26(22,23)14-8-5-6-9-14/h7,10-14H,5-6,8-9H2,1-4H3
InChIKeyPMMROCOXUYYFDI-UHFFFAOYSA-N
XLogP3.06
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexylsulfonyl-N,N-dimethylindol-4-amine
CID 162666403
N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanamine
CID 153315799
4-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-methylindole
CID 155614705
1-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 162788121
1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 151921890
benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 135394964
1-cyclopropyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 163953280
trimethyl-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]methoxy]ethyl]silane
CID 169306021
6-fluoro-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 151947464
1-(piperidin-1-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 159493424
7-isocyano-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 166042030
[2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-trimethylsilane
CID 167737077

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The IUPAC name of 1-cyclopentylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (CID 153394928) is 1-cyclopentylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.
What is the SMILES notation for 1-cyclopentylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The canonical SMILES for 1-cyclopentylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is CC1(C)OB(c2cccc3c2ccn3S(=O)(=O)C2CCCC2)OC1(C)C.
What is the InChIKey of 1-cyclopentylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The InChIKey is PMMROCOXUYYFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BNO4S/c1-18(2)19(3,4)25-20(24-18)16-10-7-11-17-15(16)12-13-21(17)26(22,23)14-8-5-6-9-14/h7,10-14H,5-6,8-9H2,1-4H3.
What are the key properties of 1-cyclopentylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
1-cyclopentylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole has a molecular weight of 375.30 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is sourced from PubChem (CID 153394928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).