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

C31H35N5O4 — CID 46703749

IUPAC5-nitro-3-phenylmethoxy-1-[2-[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]ethyl]indazole
SMILESO=[N+]([O-])c1ccc2c(c1)c(OCc1ccccc1)nn2CCOCCN1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C31H35N5O4/c37-36(38)28-13-14-30-29(24-28)31(40-25-27-10-5-2-6-11-27)32-35(30)21-23-39-22-20-34-18-16-33(17-19-34)15-7-12-26-8-3-1-4-9-26/h1-14,24H,15-23,25H2/b12-7+
InChIKeyBVJGLTBEYDJFOS-KPKJPENVSA-N
MW541.65 g/mol
LogP4.87
Rot. Bonds13

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

5-nitro-3-phenylmethoxy-1-[2-[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]ethyl]indazole (PubChem CID 46703749) has the molecular formula C31H35N5O4 and a molecular weight of 541.65 g/mol. Its IUPAC name is 5-nitro-3-phenylmethoxy-1-[2-[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]ethyl]indazole.

Molecular Properties

Compound Name5-nitro-3-phenylmethoxy-1-[2-[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]ethyl]indazole
PubChem CID46703749
Molecular FormulaC31H35N5O4
Molecular Weight541.65 g/mol
Exact Mass541.27
IUPAC Name5-nitro-3-phenylmethoxy-1-[2-[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]ethyl]indazole
SMILESO=[N+]([O-])c1ccc2c(c1)c(OCc1ccccc1)nn2CCOCCN1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C31H35N5O4/c37-36(38)28-13-14-30-29(24-28)31(40-25-27-10-5-2-6-11-27)32-35(30)21-23-39-22-20-34-18-16-33(17-19-34)15-7-12-26-8-3-1-4-9-26/h1-14,24H,15-23,25H2/b12-7+
InChIKeyBVJGLTBEYDJFOS-KPKJPENVSA-N
XLogP4.87
TPSA85.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[2-[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]ethyl]indazole?
The IUPAC name of 5-nitro-3-phenylmethoxy-1-[2-[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]ethyl]indazole (CID 46703749) is 5-nitro-3-phenylmethoxy-1-[2-[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]ethyl]indazole.
What is the SMILES notation for 5-nitro-3-phenylmethoxy-1-[2-[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]ethyl]indazole?
The canonical SMILES for 5-nitro-3-phenylmethoxy-1-[2-[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]ethyl]indazole is O=[N+]([O-])c1ccc2c(c1)c(OCc1ccccc1)nn2CCOCCN1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of 5-nitro-3-phenylmethoxy-1-[2-[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]ethyl]indazole?
The InChIKey is BVJGLTBEYDJFOS-KPKJPENVSA-N. The full InChI is InChI=1S/C31H35N5O4/c37-36(38)28-13-14-30-29(24-28)31(40-25-27-10-5-2-6-11-27)32-35(30)21-23-39-22-20-34-18-16-33(17-19-34)15-7-12-26-8-3-1-4-9-26/h1-14,24H,15-23,25H2/b12-7+.
What are the key properties of 5-nitro-3-phenylmethoxy-1-[2-[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]ethyl]indazole?
5-nitro-3-phenylmethoxy-1-[2-[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]ethyl]indazole has a molecular weight of 541.65 g/mol, XLogP of 4.87, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-phenylmethoxy-1-[2-[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]ethyl]indazole is sourced from PubChem (CID 46703749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).