[(2S)-1-oxo-3-phenyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamic acid

C24H29BN2O5 — CID 69078857

IUPAC[(2S)-1-oxo-3-phenyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamic acid
SMILESCC1(C)OB(c2ccc3c(c2)CCN3C(=O)[C@H](Cc2ccccc2)NC(=O)O)OC1(C)C
InChIInChI=1S/C24H29BN2O5/c1-23(2)24(3,4)32-25(31-23)18-10-11-20-17(15-18)12-13-27(20)21(28)19(26-22(29)30)14-16-8-6-5-7-9-16/h5-11,15,19,26H,12-14H2,1-4H3,(H,29,30)/t19-/m0/s1
InChIKeyUYWIQTLSMISIFI-IBGZPJMESA-N
MW436.32 g/mol
LogP2.75
Rot. Bonds5

About [(2S)-1-oxo-3-phenyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamic acid

[(2S)-1-oxo-3-phenyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamic acid (PubChem CID 69078857) has the molecular formula C24H29BN2O5 and a molecular weight of 436.32 g/mol. Its IUPAC name is [(2S)-1-oxo-3-phenyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-oxo-3-phenyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamic acid
PubChem CID69078857
Molecular FormulaC24H29BN2O5
Molecular Weight436.32 g/mol
Exact Mass436.22
IUPAC Name[(2S)-1-oxo-3-phenyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamic acid
SMILESCC1(C)OB(c2ccc3c(c2)CCN3C(=O)[C@H](Cc2ccccc2)NC(=O)O)OC1(C)C
InChIInChI=1S/C24H29BN2O5/c1-23(2)24(3,4)32-25(31-23)18-10-11-20-17(15-18)12-13-27(20)21(28)19(26-22(29)30)14-16-8-6-5-7-9-16/h5-11,15,19,26H,12-14H2,1-4H3,(H,29,30)/t19-/m0/s1
InChIKeyUYWIQTLSMISIFI-IBGZPJMESA-N
XLogP2.75
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.32
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate
CID 67237120
tert-butyl N-[(2S)-1-(5-bromo-2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 131729799
N-propan-2-yl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]acetamide
CID 153329053
2-methyl-1-(5-morpholin-4-yl-2,3-dihydroindol-1-yl)-3-phenylpropan-1-one
CID 110355070
1-(2-bromophenyl)-3-[1-(2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]urea
CID 46383608
1-(2-chlorophenyl)-3-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]urea
CID 92881695
1-cyclohexyl-3-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]urea
CID 92881765
1-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole
CID 175038850
tert-butyl N-[(2S)-1-oxo-1-pyrrolidin-1-yl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate
CID 164946114
1-acetyl-N-[1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-2,3-dihydroindole-5-sulfonamide
CID 122175082
[2,2-dimethyl-1-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroinden-1-yl]propyl]carbamic acid
CID 67066426
tert-butyl N-[(2S)-1-(2-methyldiazinan-1-yl)-1-oxo-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate
CID 175966667

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-3-phenyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-oxo-3-phenyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamic acid (CID 69078857) is [(2S)-1-oxo-3-phenyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-oxo-3-phenyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-oxo-3-phenyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamic acid is CC1(C)OB(c2ccc3c(c2)CCN3C(=O)[C@H](Cc2ccccc2)NC(=O)O)OC1(C)C.
What is the InChIKey of [(2S)-1-oxo-3-phenyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamic acid?
The InChIKey is UYWIQTLSMISIFI-IBGZPJMESA-N. The full InChI is InChI=1S/C24H29BN2O5/c1-23(2)24(3,4)32-25(31-23)18-10-11-20-17(15-18)12-13-27(20)21(28)19(26-22(29)30)14-16-8-6-5-7-9-16/h5-11,15,19,26H,12-14H2,1-4H3,(H,29,30)/t19-/m0/s1.
What are the key properties of [(2S)-1-oxo-3-phenyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamic acid?
[(2S)-1-oxo-3-phenyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamic acid has a molecular weight of 436.32 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-3-phenyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamic acid is sourced from PubChem (CID 69078857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).