(Z) -MDL 105519

CAT: 0127-BUP21640-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP21640-01Size:1 mg

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CAS Number

179105-67-0

MDL Number

MFCD00935267

Purity

=98%

Smiles

C(=C(C(O)=O)/C1=CC=CC=C1)C=2C=3C(NC2C(O)=O)=CC(Cl)=CC3Cl

Chemical Information

3-[(Z)-2-carboxy-2-phenylethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid

CAS Number	179105-67-0
PubChem CID	5353745
IUPAC Name	3-[(Z)-2-carboxy-2-phenylethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid
Molecular Formula	C18H11Cl2NO4
Molecular Weight	376.2
XLogP	4.8
Topological Polar Surface Area	90.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	25
Formal Charge	0
Complexity	561

SMILES

C1=CC=C(C=C1)/C(=C/C2=C(NC3=C2C(=CC(=C3)Cl)Cl)C(=O)O)/C(=O)O

InChI

InChI=1S/C18H11Cl2NO4/c19-10-6-13(20)15-12(16(18(24)25)21-14(15)7-10)8-11(17(22)23)9-4-2-1-3-5-9/h1-8,21H,(H,22,23)(H,24,25)/b11-8-

InChIKey

LPWVUDLZUVBQGP-FLIBITNWSA-N

Chemical Structure

2D Structure

CAS: 179105-67-0

CID: 5353745

Formula: C18H11Cl2NO4

MW: 376.2

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	376.2
XLogP3	4.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	375.0065132
Monoisotopic Mass	375.0065132
Topological Polar Surface Area	90.4 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	561
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes