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Indole-3-carbinol

CAT: 0024-sc-202662BSize: 100 gDry Ice: NoHazardous: No
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CAT#:0024-sc-202662BSize:100 g
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CAS Number
700-06-1

Chemical Information

Indole-3-Carbinol

Indole-3-methanol is an indolyl alcohol carrying a hydroxymethyl group at position 3. It is a constituent of the cruciferous vegetables and had anticancer activity. It has a role as an antineoplastic agent and a plant metabolite.

CAS Number700-06-1
PubChem CID3712
IUPAC Name1H-indol-3-ylmethanol
Molecular FormulaC9H9NO
Molecular Weight147.17
XLogP1.1
Topological Polar Surface Area36
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count11
Formal Charge0
Complexity138
SMILES
C1=CC=C2C(=C1)C(=CN2)CO
InChI
InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2
InChIKey
IVYPNXXAYMYVSP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Indole-3-Carbinol
CAS: 700-06-1
CID: 3712
Formula: C9H9NO
MW: 147.17
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight147.17
XLogP31.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass147.068413911
Monoisotopic Mass147.068413911
Topological Polar Surface Area36 Ų
Heavy Atom Count11
Formal Charge0
Complexity138
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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Alternative Products

CatalogName
I034-5GIndole-3-carbinol

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