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3-chloro-1H-indole

CAT: 0931-TN7200-01Size: 1 mL - 10 mM (in DMSO)Dry Ice: NoHazardous: No
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CAT#:0931-TN7200-01Size:1 mL - 10 mM (in DMSO)
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
16863-96-0
Target
Others
Related Pathways
Others
Purity
0.9739
Bioactivity
3-chloro-1H-indole (ZINC6117681) is a marine derived natural products found in Ptychodera flava.
Smiles
Clc1c[nH]c2ccccc12
Molecular Formula
C8H6ClN
Molecular Weight
151.59
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3-Chloro-1H-indole

3-Chloro-1H-indole has been reported in Ptychodera flava with data available.

CAS Number16863-96-0
PubChem CID177790
IUPAC Name3-chloro-1H-indole
Molecular FormulaC8H6ClN
Molecular Weight151.59
XLogP3.2
Topological Polar Surface Area15.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count0
Rotatable Bond Count0
Heavy Atom Count10
Formal Charge0
Complexity126
SMILES
C1=CC=C2C(=C1)C(=CN2)Cl
InChI
InChI=1S/C8H6ClN/c9-7-5-10-8-4-2-1-3-6(7)8/h1-5,10H
InChIKey
GVSMQKKMAYLKMM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Chloro-1H-indole
CAS: 16863-96-0
CID: 177790
Formula: C8H6ClN
MW: 151.59
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight151.59
XLogP33.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count0
Rotatable Bond Count0
Exact Mass151.0188769
Monoisotopic Mass151.0188769
Topological Polar Surface Area15.8 Ų
Heavy Atom Count10
Formal Charge0
Complexity126
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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