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CAS 112565-42-1 2-PYRROLIDIN-2-YL-1H-INDOLE molecular structure lightbox
CAS RN: 112565-42-1

2-PYRROLIDIN-2-YL-1H-INDOLE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250111 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS112565-42-1
  • Purity/Analytical Methods: >99.0%
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112565-42-1 / 2-pyrrolidin-2-yl-1H-indole

2-pyrrolidin-2-yl-1H-indole | 2-(pyrrolidin-2-yl)-1H-indole | 1H-Indole, 2-(2-pyrrolidinyl)-

Standard CAS: 112565-42-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
112565-42-1
Multi CAS
Yes
Molecular Formula
C12H14N2
Molecular Weight
186.250000
Exact Mass
186.115698
SMILES
C1CC(NC1)C2=CC3=CC=CC=C3N2
InChI
InChI=1S/C12H14N2/c1-2-5-10-9(4-1)8-12(14-10)11-6-3-7-13-11/h1-2,4-5,8,11,13-14H,3,6-7H2
InChIKey
OMBLRQAOBHNNED-UHFFFAOYSA-N
Synonyms
2-pyrrolidin-2-yl-1H-indole 2-(pyrrolidin-2-yl)-1H-indole 1H-Indole, 2-(2-pyrrolidinyl)- MFCD02663481 2-(2-pyrrolidinyl)-1H-indole

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
2
Molar refractivity
58.28
TPSA
27.82

LogP / Solubility

WLOGP
2.59
MLOGP
2.28
XLogP3
2
Consensus LogP
2.29
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.14
Class (SILICOS-IT)
Poorly 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)
-2.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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