4-(4-methylpiperazin-1-yl)-N-[5-[(3-phenoxyphenyl)methoxy]-1H-indazol-3-yl]benzamide

C32H31N5O3 — CID 46244830

IUPAC4-(4-methylpiperazin-1-yl)-N-[5-[(3-phenoxyphenyl)methoxy]-1H-indazol-3-yl]benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(OCc5cccc(Oc6ccccc6)c5)cc34)cc2)CC1
InChIInChI=1S/C32H31N5O3/c1-36-16-18-37(19-17-36)25-12-10-24(11-13-25)32(38)33-31-29-21-27(14-15-30(29)34-35-31)39-22-23-6-5-9-28(20-23)40-26-7-3-2-4-8-26/h2-15,20-21H,16-19,22H2,1H3,(H2,33,34,35,38)
InChIKeyVKJSKOZGETXKGO-UHFFFAOYSA-N
MW533.63 g/mol
LogP5.94
Rot. Bonds8

About 4-(4-methylpiperazin-1-yl)-N-[5-[(3-phenoxyphenyl)methoxy]-1H-indazol-3-yl]benzamide

4-(4-methylpiperazin-1-yl)-N-[5-[(3-phenoxyphenyl)methoxy]-1H-indazol-3-yl]benzamide (PubChem CID 46244830) has the molecular formula C32H31N5O3 and a molecular weight of 533.63 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-N-[5-[(3-phenoxyphenyl)methoxy]-1H-indazol-3-yl]benzamide.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-N-[5-[(3-phenoxyphenyl)methoxy]-1H-indazol-3-yl]benzamide
PubChem CID46244830
Molecular FormulaC32H31N5O3
Molecular Weight533.63 g/mol
Exact Mass533.24
IUPAC Name4-(4-methylpiperazin-1-yl)-N-[5-[(3-phenoxyphenyl)methoxy]-1H-indazol-3-yl]benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(OCc5cccc(Oc6ccccc6)c5)cc34)cc2)CC1
InChIInChI=1S/C32H31N5O3/c1-36-16-18-37(19-17-36)25-12-10-24(11-13-25)32(38)33-31-29-21-27(14-15-30(29)34-35-31)39-22-23-6-5-9-28(20-23)40-26-7-3-2-4-8-26/h2-15,20-21H,16-19,22H2,1H3,(H2,33,34,35,38)
InChIKeyVKJSKOZGETXKGO-UHFFFAOYSA-N
XLogP5.94
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-N-[5-[(3-phenoxyphenyl)methoxy]-1H-indazol-3-yl]benzamide?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-N-[5-[(3-phenoxyphenyl)methoxy]-1H-indazol-3-yl]benzamide (CID 46244830) is 4-(4-methylpiperazin-1-yl)-N-[5-[(3-phenoxyphenyl)methoxy]-1H-indazol-3-yl]benzamide.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-N-[5-[(3-phenoxyphenyl)methoxy]-1H-indazol-3-yl]benzamide?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-N-[5-[(3-phenoxyphenyl)methoxy]-1H-indazol-3-yl]benzamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(OCc5cccc(Oc6ccccc6)c5)cc34)cc2)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-N-[5-[(3-phenoxyphenyl)methoxy]-1H-indazol-3-yl]benzamide?
The InChIKey is VKJSKOZGETXKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O3/c1-36-16-18-37(19-17-36)25-12-10-24(11-13-25)32(38)33-31-29-21-27(14-15-30(29)34-35-31)39-22-23-6-5-9-28(20-23)40-26-7-3-2-4-8-26/h2-15,20-21H,16-19,22H2,1H3,(H2,33,34,35,38).
What are the key properties of 4-(4-methylpiperazin-1-yl)-N-[5-[(3-phenoxyphenyl)methoxy]-1H-indazol-3-yl]benzamide?
4-(4-methylpiperazin-1-yl)-N-[5-[(3-phenoxyphenyl)methoxy]-1H-indazol-3-yl]benzamide has a molecular weight of 533.63 g/mol, XLogP of 5.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-N-[5-[(3-phenoxyphenyl)methoxy]-1H-indazol-3-yl]benzamide is sourced from PubChem (CID 46244830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).