(4-methylpiperazin-1-yl)-[5-nitro-3-(4-phenoxyphenyl)-1H-indol-2-yl]methanone

C26H24N4O4 — CID 122553590

IUPAC(4-methylpiperazin-1-yl)-[5-nitro-3-(4-phenoxyphenyl)-1H-indol-2-yl]methanone
SMILESCN1CCN(C(=O)c2[nH]c3ccc([N+](=O)[O-])cc3c2-c2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C26H24N4O4/c1-28-13-15-29(16-14-28)26(31)25-24(22-17-19(30(32)33)9-12-23(22)27-25)18-7-10-21(11-8-18)34-20-5-3-2-4-6-20/h2-12,17,27H,13-16H2,1H3
InChIKeyKGEWQVLCNHQXPH-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.92
Rot. Bonds5

About (4-methylpiperazin-1-yl)-[5-nitro-3-(4-phenoxyphenyl)-1H-indol-2-yl]methanone

(4-methylpiperazin-1-yl)-[5-nitro-3-(4-phenoxyphenyl)-1H-indol-2-yl]methanone (PubChem CID 122553590) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[5-nitro-3-(4-phenoxyphenyl)-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[5-nitro-3-(4-phenoxyphenyl)-1H-indol-2-yl]methanone
PubChem CID122553590
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Name(4-methylpiperazin-1-yl)-[5-nitro-3-(4-phenoxyphenyl)-1H-indol-2-yl]methanone
SMILESCN1CCN(C(=O)c2[nH]c3ccc([N+](=O)[O-])cc3c2-c2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C26H24N4O4/c1-28-13-15-29(16-14-28)26(31)25-24(22-17-19(30(32)33)9-12-23(22)27-25)18-7-10-21(11-8-18)34-20-5-3-2-4-6-20/h2-12,17,27H,13-16H2,1H3
InChIKeyKGEWQVLCNHQXPH-UHFFFAOYSA-N
XLogP4.92
TPSA91.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-nitro-2-oxo-4-phenyl-1H-quinoline-3-carboxylate
CID 766186
(5-nitro-3-phenyl-1H-indol-2-yl) hydrogen carbonate
CID 68849165
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone
CID 55755521
(4-methylpiperazin-1-yl)-[5-(4-phenoxyphenyl)furan-2-yl]methanone
CID 44585644
methyl [2-(4-nitrophenyl)-3-phenyl-1H-indol-5-yl] carbonate
CID 45380928
3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-nitro-4-phenyl-1H-quinolin-2-one
CID 6175110
5-nitro-3-phenyl-2-(piperidin-1-ylmethyl)-1H-indole
CID 746856
2-(4-methylpiperazin-1-yl)-6-nitro-4-phenoxyquinazoline
CID 14614959
3-methyl-5-nitro-1H-indole-2-carboxylate
CID 6963900
[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenoxyphenyl)methanone
CID 26868415
[1-(benzenesulfonyl)-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 10387856
3-bromo-6-nitro-4-phenyl-1H-quinolin-2-one
CID 141227900

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[5-nitro-3-(4-phenoxyphenyl)-1H-indol-2-yl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[5-nitro-3-(4-phenoxyphenyl)-1H-indol-2-yl]methanone (CID 122553590) is (4-methylpiperazin-1-yl)-[5-nitro-3-(4-phenoxyphenyl)-1H-indol-2-yl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[5-nitro-3-(4-phenoxyphenyl)-1H-indol-2-yl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[5-nitro-3-(4-phenoxyphenyl)-1H-indol-2-yl]methanone is CN1CCN(C(=O)c2[nH]c3ccc([N+](=O)[O-])cc3c2-c2ccc(Oc3ccccc3)cc2)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[5-nitro-3-(4-phenoxyphenyl)-1H-indol-2-yl]methanone?
The InChIKey is KGEWQVLCNHQXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4/c1-28-13-15-29(16-14-28)26(31)25-24(22-17-19(30(32)33)9-12-23(22)27-25)18-7-10-21(11-8-18)34-20-5-3-2-4-6-20/h2-12,17,27H,13-16H2,1H3.
What are the key properties of (4-methylpiperazin-1-yl)-[5-nitro-3-(4-phenoxyphenyl)-1H-indol-2-yl]methanone?
(4-methylpiperazin-1-yl)-[5-nitro-3-(4-phenoxyphenyl)-1H-indol-2-yl]methanone has a molecular weight of 456.50 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[5-nitro-3-(4-phenoxyphenyl)-1H-indol-2-yl]methanone is sourced from PubChem (CID 122553590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).