ZCZ011

CAT: 0607-BA5224-5Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0607-BA5224-5Size:5 mg

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

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CAS Number

1998197-39-9

Form

A solid

Molecular Formula

C21H18N2O2S

Molecular Weight

362.44

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

6-Methyl-3-(2-nitro-1-(2-thienyl)ethyl)-2-phenyl-1H-indole

CAS Number	1998197-39-9
PubChem CID	71819307
IUPAC Name	6-methyl-3-(2-nitro-1-thiophen-2-ylethyl)-2-phenyl-1H-indole
Molecular Formula	C21H18N2O2S
Molecular Weight	362.4
XLogP	5.3
Topological Polar Surface Area	89.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	26
Formal Charge	0
Complexity	491

SMILES

CC1=CC2=C(C=C1)C(=C(N2)C3=CC=CC=C3)C(C[N+](=O)[O-])C4=CC=CS4

InChI

InChI=1S/C21H18N2O2S/c1-14-9-10-16-18(12-14)22-21(15-6-3-2-4-7-15)20(16)17(13-23(24)25)19-8-5-11-26-19/h2-12,17,22H,13H2,1H3

InChIKey

RJSPNRDBWHHFMH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1998197-39-9

CID: 71819307

Formula: C21H18N2O2S

MW: 362.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	362.4
XLogP3	5.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	362.10889899
Monoisotopic Mass	362.10889899
Topological Polar Surface Area	89.9 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	491
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
MBS5778864	ZCZ011