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CAS 132319-56-3 INDO 1 PENTAPOTASSIUM SALT molecular structure lightbox
CAS RN: 132319-56-3

INDO 1 PENTAPOTASSIUM SALT

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1 package records0 with current stock
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250203 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS132319-56-3
  • Purity/Analytical Methods: >99.0%
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132319-56-3 / pentapotassium;2-[4-[bis(carboxylatomethyl)amino]-3-[2-[2-[bis(carboxylatomethyl)amino]-5-methylphenoxy]ethoxy]phenyl]-1H-indole-6-carboxylate

Standard CAS: 132319-56-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
132319-56-3
Multi CAS
No
Molecular Formula
C32H26K5N3O12
Molecular Weight
840.100000
Exact Mass
838.970181
SMILES
CC1=CC(=C(C=C1)N(CC(=O)[O-])CC(=O)[O-])OCCOC2=C(C=CC(=C2)C3=CC4=C(N3)C=C(C=C4)C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[K+].[K+].[K+].[K+].[K+]
InChI
InChI=1S/C32H31N3O12.5K/c1-18-2-6-24(34(14-28(36)37)15-29(38)39)26(10-18)46-8-9-47-27-13-20(5-7-25(27)35(16-30(40)41)17-31(42)43)22-11-19-3-4-21(32(44)45)12-23(19)33-22;;;;;/h2-7,10-13,33H,8-9,14-17H2,1H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45);;;;;/q;5*+1/p-5
InChIKey
VGZPRMSXVNDMAN-UHFFFAOYSA-I

Computed Properties

Structural Parameters

Heavy atom count
52
Aromatic heavy atom count
21
Fraction Csp3
0.22
Rotatable bonds
17
H-bond acceptors
14
H-bond donors
1
Molar refractivity
154.69
TPSA
241.38

LogP / Solubility

WLOGP
-18.4
MLOGP
-16.12
XLogP3
-18.4
Consensus LogP
-17.64
Log S (ESOL)
7.37
Class (ESOL)
Highly soluble
Log S (Ali)
6.84
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
8.11
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-20.91

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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