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CAS 18871-10-8 Indole-6-carbonitrile,2-methyl- molecular structure lightbox
CAS RN: 18871-10-8

Indole-6-carbonitrile,2-methyl-

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  • Product code: starshine_CAS18871-10-8
  • Purity/Analytical Methods: >99.0%
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18871-10-8 / 2-methyl-1H-indole-6-carbonitrile

Standard CAS: 18871-10-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
18871-10-8
Multi CAS
No
Molecular Formula
C10H8N2
Molecular Weight
156.180000
Exact Mass
156.068748
SMILES
CC1=CC2=C(N1)C=C(C=C2)C#N
InChI
InChI=1S/C10H8N2/c1-7-4-9-3-2-8(6-11)5-10(9)12-7/h2-5,12H,1H3
InChIKey
NYCPCICJNXATMH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
47.75
TPSA
39.58

LogP / Solubility

WLOGP
2.35
MLOGP
2.06
XLogP3
2.2
Consensus LogP
2.2
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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