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CAS 18711-25-6 1-METHYL-5-NITROINDOLINE molecular structure lightbox
CAS RN: 18711-25-6

1-METHYL-5-NITROINDOLINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250806 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS18711-25-6
  • Purity/Analytical Methods: >99.0%
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18711-25-6 / 1-methyl-5-nitro-2,3-dihydroindole

Standard CAS: 18711-25-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18711-25-6
Multi CAS
No
Molecular Formula
C9H10N2O2
Molecular Weight
178.190000
Exact Mass
178.074228
SMILES
CN1CCC2=C1C=CC(=C2)[N+](=O)[O-]
InChI
InChI=1S/C9H10N2O2/c1-10-5-4-7-6-8(11(12)13)2-3-9(7)10/h2-3,6H,4-5H2,1H3
InChIKey
VNTWOKSFYDNPED-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
50.07
TPSA
46.38

LogP / Solubility

WLOGP
1.59
MLOGP
1.39
XLogP3
1.9
Consensus LogP
1.63
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.26
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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