3-(1H-indazol-6-yl)-4-methyl-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide

C27H29N5O — CID 155537617

IUPAC3-(1H-indazol-6-yl)-4-methyl-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
SMILESCc1ccc(C(=O)NCc2cccc(N3CCN(C)CC3)c2)cc1-c1ccc2cn[nH]c2c1
InChIInChI=1S/C27H29N5O/c1-19-6-7-22(15-25(19)21-8-9-23-18-29-30-26(23)16-21)27(33)28-17-20-4-3-5-24(14-20)32-12-10-31(2)11-13-32/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,28,33)(H,29,30)
InChIKeyMCIUUQCOIUPBFO-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.22
Rot. Bonds5

About 3-(1H-indazol-6-yl)-4-methyl-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide

3-(1H-indazol-6-yl)-4-methyl-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide (PubChem CID 155537617) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is 3-(1H-indazol-6-yl)-4-methyl-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-(1H-indazol-6-yl)-4-methyl-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
PubChem CID155537617
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name3-(1H-indazol-6-yl)-4-methyl-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
SMILESCc1ccc(C(=O)NCc2cccc(N3CCN(C)CC3)c2)cc1-c1ccc2cn[nH]c2c1
InChIInChI=1S/C27H29N5O/c1-19-6-7-22(15-25(19)21-8-9-23-18-29-30-26(23)16-21)27(33)28-17-20-4-3-5-24(14-20)32-12-10-31(2)11-13-32/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,28,33)(H,29,30)
InChIKeyMCIUUQCOIUPBFO-UHFFFAOYSA-N
XLogP4.22
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indazol-6-yl)-4-methyl-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide?
The IUPAC name of 3-(1H-indazol-6-yl)-4-methyl-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide (CID 155537617) is 3-(1H-indazol-6-yl)-4-methyl-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide.
What is the SMILES notation for 3-(1H-indazol-6-yl)-4-methyl-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide?
The canonical SMILES for 3-(1H-indazol-6-yl)-4-methyl-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide is Cc1ccc(C(=O)NCc2cccc(N3CCN(C)CC3)c2)cc1-c1ccc2cn[nH]c2c1.
What is the InChIKey of 3-(1H-indazol-6-yl)-4-methyl-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide?
The InChIKey is MCIUUQCOIUPBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c1-19-6-7-22(15-25(19)21-8-9-23-18-29-30-26(23)16-21)27(33)28-17-20-4-3-5-24(14-20)32-12-10-31(2)11-13-32/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,28,33)(H,29,30).
What are the key properties of 3-(1H-indazol-6-yl)-4-methyl-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide?
3-(1H-indazol-6-yl)-4-methyl-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide has a molecular weight of 439.56 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indazol-6-yl)-4-methyl-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide is sourced from PubChem (CID 155537617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).