Cysmethynil

CAT: 0127-BUP07083-01Size: 5 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0127-BUP07083-01Size:5 mg

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

851636-83-4

Purity

=98%

Smiles

O=C(N)CC1=CN(C2=CC=C(C=C21)C=3C=CC=C(C3)C)CCCCCCCC

Chemical Information

Cysmethynil

an Icmt inhibitor with antineoplastic activity; structure in first source

CAS Number	851636-83-4
PubChem CID	6918831
IUPAC Name	2-[5-(3-methylphenyl)-1-octylindol-3-yl]acetamide
Molecular Formula	C25H32N2O
Molecular Weight	376.5
XLogP	6.2
Topological Polar Surface Area	48
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	10
Heavy Atom Count	28
Formal Charge	0
Complexity	479

SMILES

CCCCCCCCN1C=C(C2=C1C=CC(=C2)C3=CC=CC(=C3)C)CC(=O)N

InChI

InChI=1S/C25H32N2O/c1-3-4-5-6-7-8-14-27-18-22(17-25(26)28)23-16-21(12-13-24(23)27)20-11-9-10-19(2)15-20/h9-13,15-16,18H,3-8,14,17H2,1-2H3,(H2,26,28)

InChIKey

QIXBOOVPFRZHQQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 851636-83-4

CID: 6918831

Formula: C25H32N2O

MW: 376.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	376.5
XLogP3	6.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	10
Exact Mass	376.251463648
Monoisotopic Mass	376.251463648
Topological Polar Surface Area	48 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	479
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

Catalog	Name
T36082-01	Cysmethynil
217447-01	ICMT Inhibitor (Cysmethynil)