N-methyl-5-(5-nitro-3-phenylmethoxyindazol-1-yl)-N-[(E)-3-phenylprop-2-enyl]pentan-1-amine

C29H32N4O3 — CID 46703747

IUPACN-methyl-5-(5-nitro-3-phenylmethoxyindazol-1-yl)-N-[(E)-3-phenylprop-2-enyl]pentan-1-amine
SMILESCN(C/C=C/c1ccccc1)CCCCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C29H32N4O3/c1-31(20-11-16-24-12-5-2-6-13-24)19-9-4-10-21-32-28-18-17-26(33(34)35)22-27(28)29(30-32)36-23-25-14-7-3-8-15-25/h2-3,5-8,11-18,22H,4,9-10,19-21,23H2,1H3/b16-11+
InChIKeySCZILKACWIIQAM-LFIBNONCSA-N
MW484.60 g/mol
LogP6.34
Rot. Bonds13

About N-methyl-5-(5-nitro-3-phenylmethoxyindazol-1-yl)-N-[(E)-3-phenylprop-2-enyl]pentan-1-amine

N-methyl-5-(5-nitro-3-phenylmethoxyindazol-1-yl)-N-[(E)-3-phenylprop-2-enyl]pentan-1-amine (PubChem CID 46703747) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is N-methyl-5-(5-nitro-3-phenylmethoxyindazol-1-yl)-N-[(E)-3-phenylprop-2-enyl]pentan-1-amine.

Molecular Properties

Compound NameN-methyl-5-(5-nitro-3-phenylmethoxyindazol-1-yl)-N-[(E)-3-phenylprop-2-enyl]pentan-1-amine
PubChem CID46703747
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC NameN-methyl-5-(5-nitro-3-phenylmethoxyindazol-1-yl)-N-[(E)-3-phenylprop-2-enyl]pentan-1-amine
SMILESCN(C/C=C/c1ccccc1)CCCCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C29H32N4O3/c1-31(20-11-16-24-12-5-2-6-13-24)19-9-4-10-21-32-28-18-17-26(33(34)35)22-27(28)29(30-32)36-23-25-14-7-3-8-15-25/h2-3,5-8,11-18,22H,4,9-10,19-21,23H2,1H3/b16-11+
InChIKeySCZILKACWIIQAM-LFIBNONCSA-N
XLogP6.34
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 N-methyl-5-(5-nitro-3-phenylmethoxyindazol-1-yl)-N-[(E)-3-phenylprop-2-enyl]pentan-1-amine?
The IUPAC name of N-methyl-5-(5-nitro-3-phenylmethoxyindazol-1-yl)-N-[(E)-3-phenylprop-2-enyl]pentan-1-amine (CID 46703747) is N-methyl-5-(5-nitro-3-phenylmethoxyindazol-1-yl)-N-[(E)-3-phenylprop-2-enyl]pentan-1-amine.
What is the SMILES notation for N-methyl-5-(5-nitro-3-phenylmethoxyindazol-1-yl)-N-[(E)-3-phenylprop-2-enyl]pentan-1-amine?
The canonical SMILES for N-methyl-5-(5-nitro-3-phenylmethoxyindazol-1-yl)-N-[(E)-3-phenylprop-2-enyl]pentan-1-amine is CN(C/C=C/c1ccccc1)CCCCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N-methyl-5-(5-nitro-3-phenylmethoxyindazol-1-yl)-N-[(E)-3-phenylprop-2-enyl]pentan-1-amine?
The InChIKey is SCZILKACWIIQAM-LFIBNONCSA-N. The full InChI is InChI=1S/C29H32N4O3/c1-31(20-11-16-24-12-5-2-6-13-24)19-9-4-10-21-32-28-18-17-26(33(34)35)22-27(28)29(30-32)36-23-25-14-7-3-8-15-25/h2-3,5-8,11-18,22H,4,9-10,19-21,23H2,1H3/b16-11+.
What are the key properties of N-methyl-5-(5-nitro-3-phenylmethoxyindazol-1-yl)-N-[(E)-3-phenylprop-2-enyl]pentan-1-amine?
N-methyl-5-(5-nitro-3-phenylmethoxyindazol-1-yl)-N-[(E)-3-phenylprop-2-enyl]pentan-1-amine has a molecular weight of 484.60 g/mol, XLogP of 6.34, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-(5-nitro-3-phenylmethoxyindazol-1-yl)-N-[(E)-3-phenylprop-2-enyl]pentan-1-amine is sourced from PubChem (CID 46703747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).