[3-[5-(2-chloroanilino)indazol-1-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

C25H24ClN5O — CID 117076290

IUPAC[3-[5-(2-chloroanilino)indazol-1-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cccc(-n3ncc4cc(Nc5ccccc5Cl)ccc43)c2)CC1
InChIInChI=1S/C25H24ClN5O/c1-29-11-13-30(14-12-29)25(32)18-5-4-6-21(16-18)31-24-10-9-20(15-19(24)17-27-31)28-23-8-3-2-7-22(23)26/h2-10,15-17,28H,11-14H2,1H3
InChIKeyVKBMEFJHNVSTAY-UHFFFAOYSA-N
MW445.95 g/mol
LogP4.81
Rot. Bonds4

About [3-[5-(2-chloroanilino)indazol-1-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

[3-[5-(2-chloroanilino)indazol-1-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 117076290) has the molecular formula C25H24ClN5O and a molecular weight of 445.95 g/mol. Its IUPAC name is [3-[5-(2-chloroanilino)indazol-1-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-[5-(2-chloroanilino)indazol-1-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID117076290
Molecular FormulaC25H24ClN5O
Molecular Weight445.95 g/mol
Exact Mass445.17
IUPAC Name[3-[5-(2-chloroanilino)indazol-1-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cccc(-n3ncc4cc(Nc5ccccc5Cl)ccc43)c2)CC1
InChIInChI=1S/C25H24ClN5O/c1-29-11-13-30(14-12-29)25(32)18-5-4-6-21(16-18)31-24-10-9-20(15-19(24)17-27-31)28-23-8-3-2-7-22(23)26/h2-10,15-17,28H,11-14H2,1H3
InChIKeyVKBMEFJHNVSTAY-UHFFFAOYSA-N
XLogP4.81
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[5-(2-chloroanilino)indazol-1-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [3-[5-(2-chloroanilino)indazol-1-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 117076290) is [3-[5-(2-chloroanilino)indazol-1-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-[5-(2-chloroanilino)indazol-1-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3-[5-(2-chloroanilino)indazol-1-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cccc(-n3ncc4cc(Nc5ccccc5Cl)ccc43)c2)CC1.
What is the InChIKey of [3-[5-(2-chloroanilino)indazol-1-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is VKBMEFJHNVSTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O/c1-29-11-13-30(14-12-29)25(32)18-5-4-6-21(16-18)31-24-10-9-20(15-19(24)17-27-31)28-23-8-3-2-7-22(23)26/h2-10,15-17,28H,11-14H2,1H3.
What are the key properties of [3-[5-(2-chloroanilino)indazol-1-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[3-[5-(2-chloroanilino)indazol-1-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 445.95 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(2-chloroanilino)indazol-1-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 117076290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).