(4S)-2-butyl-4-[(1R)-1-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)sulfonyl-1,3,2-oxazaborolidin-5-one

C23H27BN2O4S — CID 11080642

IUPAC(4S)-2-butyl-4-[(1R)-1-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)sulfonyl-1,3,2-oxazaborolidin-5-one
SMILESCCCCB1OC(=O)[C@H]([C@H](C)c2c[nH]c3ccccc23)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H27BN2O4S/c1-4-5-14-24-26(31(28,29)18-12-10-16(2)11-13-18)22(23(27)30-24)17(3)20-15-25-21-9-7-6-8-19(20)21/h6-13,15,17,22,25H,4-5,14H2,1-3H3/t17-,22+/m1/s1
InChIKeyAEZQINAUIKNMDL-VGSWGCGISA-N
MW438.36 g/mol
LogP4.48
Rot. Bonds7

About (4S)-2-butyl-4-[(1R)-1-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)sulfonyl-1,3,2-oxazaborolidin-5-one

(4S)-2-butyl-4-[(1R)-1-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)sulfonyl-1,3,2-oxazaborolidin-5-one (PubChem CID 11080642) has the molecular formula C23H27BN2O4S and a molecular weight of 438.36 g/mol. Its IUPAC name is (4S)-2-butyl-4-[(1R)-1-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)sulfonyl-1,3,2-oxazaborolidin-5-one.

Molecular Properties

Compound Name(4S)-2-butyl-4-[(1R)-1-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)sulfonyl-1,3,2-oxazaborolidin-5-one
PubChem CID11080642
Molecular FormulaC23H27BN2O4S
Molecular Weight438.36 g/mol
Exact Mass438.18
IUPAC Name(4S)-2-butyl-4-[(1R)-1-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)sulfonyl-1,3,2-oxazaborolidin-5-one
SMILESCCCCB1OC(=O)[C@H]([C@H](C)c2c[nH]c3ccccc23)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H27BN2O4S/c1-4-5-14-24-26(31(28,29)18-12-10-16(2)11-13-18)22(23(27)30-24)17(3)20-15-25-21-9-7-6-8-19(20)21/h6-13,15,17,22,25H,4-5,14H2,1-3H3/t17-,22+/m1/s1
InChIKeyAEZQINAUIKNMDL-VGSWGCGISA-N
XLogP4.48
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.36
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-butyl-4-[(1R)-1-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)sulfonyl-1,3,2-oxazaborolidin-5-one?
The IUPAC name of (4S)-2-butyl-4-[(1R)-1-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)sulfonyl-1,3,2-oxazaborolidin-5-one (CID 11080642) is (4S)-2-butyl-4-[(1R)-1-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)sulfonyl-1,3,2-oxazaborolidin-5-one.
What is the SMILES notation for (4S)-2-butyl-4-[(1R)-1-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)sulfonyl-1,3,2-oxazaborolidin-5-one?
The canonical SMILES for (4S)-2-butyl-4-[(1R)-1-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)sulfonyl-1,3,2-oxazaborolidin-5-one is CCCCB1OC(=O)[C@H]([C@H](C)c2c[nH]c3ccccc23)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (4S)-2-butyl-4-[(1R)-1-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)sulfonyl-1,3,2-oxazaborolidin-5-one?
The InChIKey is AEZQINAUIKNMDL-VGSWGCGISA-N. The full InChI is InChI=1S/C23H27BN2O4S/c1-4-5-14-24-26(31(28,29)18-12-10-16(2)11-13-18)22(23(27)30-24)17(3)20-15-25-21-9-7-6-8-19(20)21/h6-13,15,17,22,25H,4-5,14H2,1-3H3/t17-,22+/m1/s1.
What are the key properties of (4S)-2-butyl-4-[(1R)-1-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)sulfonyl-1,3,2-oxazaborolidin-5-one?
(4S)-2-butyl-4-[(1R)-1-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)sulfonyl-1,3,2-oxazaborolidin-5-one has a molecular weight of 438.36 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-butyl-4-[(1R)-1-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)sulfonyl-1,3,2-oxazaborolidin-5-one is sourced from PubChem (CID 11080642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).