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CAS 1025707-92-9 N-BOC-3-FORMYL-5-INDOLEBORONIC ACID PINACOL ESTER molecular structure lightbox
CAS RN: 1025707-92-9

N-BOC-3-FORMYL-5-INDOLEBORONIC ACID PINACOL ESTER

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Batchno.20250716 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1025707-92-9
  • Purity/Analytical Methods: >99.0%
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1025707-92-9 / tert-butyl 3-formyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate

tert-Butyl 3-formyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate | N-BOC-3-FORMYL-5-INDOLEBORONIC ACID PINACOL ESTER | tert-butyl 3-formyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate

Standard CAS: 1025707-92-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1025707-92-9
Multi CAS
Yes
Molecular Formula
C20H26BNO5
Molecular Weight
371.200000
Exact Mass
371.190403
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)N(C=C3C=O)C(=O)OC(C)(C)C
InChI
InChI=1S/C20H26BNO5/c1-18(2,3)25-17(24)22-11-13(12-23)15-10-14(8-9-16(15)22)21-26-19(4,5)20(6,7)27-21/h8-12H,1-7H3
InChIKey
JESCSZOSDNZDNX-UHFFFAOYSA-N
Synonyms
tert-Butyl 3-formyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate N-BOC-3-FORMYL-5-INDOLEBORONIC ACID PINACOL ESTER tert-butyl 3-formyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate MFCD07364063 3-Formylindole-5-boronic acid pinacol ester, N-BOC protected

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
104.67
TPSA
66.76

LogP / Solubility

WLOGP
3.54
MLOGP
3.13
XLogP3
3.54
Consensus LogP
3.4
Log S (ESOL)
-4.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.25
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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