7-Hydroxy alosetron

CAT: 0926-NJB48544-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-NJB48544-01Size:10 mg

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CAS Number

863485-44-3

Smiles

CC1=C (N=CN1) CN2CCC3=C (C2=O) C4=C (N3C) C=C (C=C4) O

Molecular Formula

C17H18N4O2

Molecular Weight

310.35 g/mol

Controlled

Yes

Chemical Information

7-Hydroxy Alosetron

CAS Number	863485-44-3
PubChem CID	131886242
IUPAC Name	7-hydroxy-5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one
Molecular Formula	C17H18N4O2
Molecular Weight	310.35
XLogP	1.2
Topological Polar Surface Area	74.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	23
Formal Charge	0
Complexity	474

SMILES

CC1=C(N=CN1)CN2CCC3=C(C2=O)C4=C(N3C)C=C(C=C4)O

InChI

InChI=1S/C17H18N4O2/c1-10-13(19-9-18-10)8-21-6-5-14-16(17(21)23)12-4-3-11(22)7-15(12)20(14)2/h3-4,7,9,22H,5-6,8H2,1-2H3,(H,18,19)

InChIKey

CXXIOYMDTFXAIN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 863485-44-3

CID: 131886242

Formula: C17H18N4O2

MW: 310.35

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	310.35
XLogP3	1.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	310.14297583
Monoisotopic Mass	310.14297583
Topological Polar Surface Area	74.2 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	474
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