N-[(3Z,5Z)-1-nitro-2-(2-phenyl-1H-indol-3-yl)hepta-3,5-dien-3-yl]methanimine

C22H21N3O2 — CID 126512784

IUPACN-[(3Z,5Z)-1-nitro-2-(2-phenyl-1H-indol-3-yl)hepta-3,5-dien-3-yl]methanimine
SMILESC=N/C(=C\C=C/C)C(C[N+](=O)[O-])c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C22H21N3O2/c1-3-4-13-19(23-2)18(15-25(26)27)21-17-12-8-9-14-20(17)24-22(21)16-10-6-5-7-11-16/h3-14,18,24H,2,15H2,1H3/b4-3-,19-13-
InChIKeyXUZOIBRUNKKZPR-WLAJIJDGSA-N
MW359.43 g/mol
LogP5.36
Rot. Bonds7

About N-[(3Z,5Z)-1-nitro-2-(2-phenyl-1H-indol-3-yl)hepta-3,5-dien-3-yl]methanimine

N-[(3Z,5Z)-1-nitro-2-(2-phenyl-1H-indol-3-yl)hepta-3,5-dien-3-yl]methanimine (PubChem CID 126512784) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is N-[(3Z,5Z)-1-nitro-2-(2-phenyl-1H-indol-3-yl)hepta-3,5-dien-3-yl]methanimine.

Molecular Properties

Compound NameN-[(3Z,5Z)-1-nitro-2-(2-phenyl-1H-indol-3-yl)hepta-3,5-dien-3-yl]methanimine
PubChem CID126512784
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC NameN-[(3Z,5Z)-1-nitro-2-(2-phenyl-1H-indol-3-yl)hepta-3,5-dien-3-yl]methanimine
SMILESC=N/C(=C\C=C/C)C(C[N+](=O)[O-])c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C22H21N3O2/c1-3-4-13-19(23-2)18(15-25(26)27)21-17-12-8-9-14-20(17)24-22(21)16-10-6-5-7-11-16/h3-14,18,24H,2,15H2,1H3/b4-3-,19-13-
InChIKeyXUZOIBRUNKKZPR-WLAJIJDGSA-N
XLogP5.36
TPSA71.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.43
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3Z,5Z)-1-nitro-2-(2-phenyl-1H-indol-3-yl)hepta-3,5-dien-3-yl]methanimine?
The IUPAC name of N-[(3Z,5Z)-1-nitro-2-(2-phenyl-1H-indol-3-yl)hepta-3,5-dien-3-yl]methanimine (CID 126512784) is N-[(3Z,5Z)-1-nitro-2-(2-phenyl-1H-indol-3-yl)hepta-3,5-dien-3-yl]methanimine.
What is the SMILES notation for N-[(3Z,5Z)-1-nitro-2-(2-phenyl-1H-indol-3-yl)hepta-3,5-dien-3-yl]methanimine?
The canonical SMILES for N-[(3Z,5Z)-1-nitro-2-(2-phenyl-1H-indol-3-yl)hepta-3,5-dien-3-yl]methanimine is C=N/C(=C\C=C/C)C(C[N+](=O)[O-])c1c(-c2ccccc2)[nH]c2ccccc12.
What is the InChIKey of N-[(3Z,5Z)-1-nitro-2-(2-phenyl-1H-indol-3-yl)hepta-3,5-dien-3-yl]methanimine?
The InChIKey is XUZOIBRUNKKZPR-WLAJIJDGSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-3-4-13-19(23-2)18(15-25(26)27)21-17-12-8-9-14-20(17)24-22(21)16-10-6-5-7-11-16/h3-14,18,24H,2,15H2,1H3/b4-3-,19-13-.
What are the key properties of N-[(3Z,5Z)-1-nitro-2-(2-phenyl-1H-indol-3-yl)hepta-3,5-dien-3-yl]methanimine?
N-[(3Z,5Z)-1-nitro-2-(2-phenyl-1H-indol-3-yl)hepta-3,5-dien-3-yl]methanimine has a molecular weight of 359.43 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z,5Z)-1-nitro-2-(2-phenyl-1H-indol-3-yl)hepta-3,5-dien-3-yl]methanimine is sourced from PubChem (CID 126512784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).