MT 63-78

CAT: 0926-EXB34765-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0926-EXB34765-01Size:1 mg

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CAS Number

1179347-65-9

MDL Number

MFCD30802279

Smiles

C1=CC (=C (C (=C1) O) C2=CC=C (C=C2) C3=CC4=C (C=C3) NC=C4C#N) O

Molecular Formula

C21H14N2O2

Molecular Weight

326.3 g/mol

Controlled

Chemical Information

5-{2',6'-Dihydroxy-[1,1'-biphenyl]-4-yl}-1H-indole-3-carbonitrile

CAS Number	1179347-65-9
PubChem CID	59145386
IUPAC Name	5-[4-(2,6-dihydroxyphenyl)phenyl]-1H-indole-3-carbonitrile
Molecular Formula	C21H14N2O2
Molecular Weight	326.3
XLogP	4.3
Topological Polar Surface Area	80
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	25
Formal Charge	0
Complexity	497

SMILES

C1=CC(=C(C(=C1)O)C2=CC=C(C=C2)C3=CC4=C(C=C3)NC=C4C#N)O

InChI

InChI=1S/C21H14N2O2/c22-11-16-12-23-18-9-8-15(10-17(16)18)13-4-6-14(7-5-13)21-19(24)2-1-3-20(21)25/h1-10,12,23-25H

InChIKey

IGSYZPLXAFVMKY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1179347-65-9

CID: 59145386

Formula: C21H14N2O2

MW: 326.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	326.3
XLogP3	4.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	326.105527694
Monoisotopic Mass	326.105527694
Topological Polar Surface Area	80 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	497
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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