Cdc7-IN-1

CAT: 0926-CGC05525-02Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-CGC05525-02Size:5 mg

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CAS Number

1402055-25-7

Smiles

CCOC (=O) C1=C (OC (=C1O) C=C2C=NC3=C2C=CC=N3) NC4=CC=CC=C4Cl

Molecular Formula

C21H16ClN3O4

Molecular Weight

409.8 g/mol

Controlled

Chemical Information

Cdc7-IN-1

CAS Number	1402055-25-7
PubChem CID	136230445
IUPAC Name	ethyl 2-(2-chloroanilino)-4-hydroxy-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate
Molecular Formula	C21H16ClN3O4
Molecular Weight	409.8
XLogP	4.4
Topological Polar Surface Area	97
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Heavy Atom Count	29
Formal Charge	0
Complexity	658

SMILES

CCOC(=O)C1=C(OC(=C1O)/C=C/2\C=NC3=C2C=CC=N3)NC4=CC=CC=C4Cl

InChI

InChI=1S/C21H16ClN3O4/c1-2-28-21(27)17-18(26)16(10-12-11-24-19-13(12)6-5-9-23-19)29-20(17)25-15-8-4-3-7-14(15)22/h3-11,25-26H,2H2,1H3/b12-10+

InChIKey

MNEODYFHQBZJNQ-ZRDIBKRKSA-N

Chemical Structure

2D Structure

CAS: 1402055-25-7

CID: 136230445

Formula: C21H16ClN3O4

MW: 409.8

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	409.8
XLogP3	4.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	409.0829337
Monoisotopic Mass	409.0829337
Topological Polar Surface Area	97 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	658
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