5-nitro-3-phenylmethoxy-1-[5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentyl]indazole

C32H37N5O3 — CID 46703902

IUPAC5-nitro-3-phenylmethoxy-1-[5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentyl]indazole
SMILESO=[N+]([O-])c1ccc2c(c1)c(OCc1ccccc1)nn2CCCCCN1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C32H37N5O3/c38-37(39)29-16-17-31-30(25-29)32(40-26-28-13-6-2-7-14-28)33-36(31)20-9-3-8-18-34-21-23-35(24-22-34)19-10-15-27-11-4-1-5-12-27/h1-2,4-7,10-17,25H,3,8-9,18-24,26H2/b15-10+
InChIKeyQXADCFRDARLVPG-XNTDXEJSSA-N
MW539.68 g/mol
LogP6.02
Rot. Bonds13

About 5-nitro-3-phenylmethoxy-1-[5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentyl]indazole

5-nitro-3-phenylmethoxy-1-[5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentyl]indazole (PubChem CID 46703902) has the molecular formula C32H37N5O3 and a molecular weight of 539.68 g/mol. Its IUPAC name is 5-nitro-3-phenylmethoxy-1-[5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentyl]indazole.

Molecular Properties

Compound Name5-nitro-3-phenylmethoxy-1-[5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentyl]indazole
PubChem CID46703902
Molecular FormulaC32H37N5O3
Molecular Weight539.68 g/mol
Exact Mass539.29
IUPAC Name5-nitro-3-phenylmethoxy-1-[5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentyl]indazole
SMILESO=[N+]([O-])c1ccc2c(c1)c(OCc1ccccc1)nn2CCCCCN1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C32H37N5O3/c38-37(39)29-16-17-31-30(25-29)32(40-26-28-13-6-2-7-14-28)33-36(31)20-9-3-8-18-34-21-23-35(24-22-34)19-10-15-27-11-4-1-5-12-27/h1-2,4-7,10-17,25H,3,8-9,18-24,26H2/b15-10+
InChIKeyQXADCFRDARLVPG-XNTDXEJSSA-N
XLogP6.02
TPSA76.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-3-phenylmethoxy-1-[5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentyl]indazole?
The IUPAC name of 5-nitro-3-phenylmethoxy-1-[5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentyl]indazole (CID 46703902) is 5-nitro-3-phenylmethoxy-1-[5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentyl]indazole.
What is the SMILES notation for 5-nitro-3-phenylmethoxy-1-[5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentyl]indazole?
The canonical SMILES for 5-nitro-3-phenylmethoxy-1-[5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentyl]indazole is O=[N+]([O-])c1ccc2c(c1)c(OCc1ccccc1)nn2CCCCCN1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of 5-nitro-3-phenylmethoxy-1-[5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentyl]indazole?
The InChIKey is QXADCFRDARLVPG-XNTDXEJSSA-N. The full InChI is InChI=1S/C32H37N5O3/c38-37(39)29-16-17-31-30(25-29)32(40-26-28-13-6-2-7-14-28)33-36(31)20-9-3-8-18-34-21-23-35(24-22-34)19-10-15-27-11-4-1-5-12-27/h1-2,4-7,10-17,25H,3,8-9,18-24,26H2/b15-10+.
What are the key properties of 5-nitro-3-phenylmethoxy-1-[5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentyl]indazole?
5-nitro-3-phenylmethoxy-1-[5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentyl]indazole has a molecular weight of 539.68 g/mol, XLogP of 6.02, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-phenylmethoxy-1-[5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentyl]indazole is sourced from PubChem (CID 46703902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).