4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-1H-indole

C19H20N4O2 — CID 2729520

IUPAC4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-1H-indole
SMILESO=[N+]([O-])c1cccc(CN2CCN(c3cccc4[nH]ccc34)CC2)c1
InChIInChI=1S/C19H20N4O2/c24-23(25)16-4-1-3-15(13-16)14-21-9-11-22(12-10-21)19-6-2-5-18-17(19)7-8-20-18/h1-8,13,20H,9-12,14H2
InChIKeyFGQUVUATGFAKAH-UHFFFAOYSA-N
MW336.40 g/mol
LogP3.40
Rot. Bonds4

About 4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-1H-indole

4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-1H-indole (PubChem CID 2729520) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is 4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-1H-indole.

Molecular Properties

Compound Name4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-1H-indole
PubChem CID2729520
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Name4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-1H-indole
SMILESO=[N+]([O-])c1cccc(CN2CCN(c3cccc4[nH]ccc34)CC2)c1
InChIInChI=1S/C19H20N4O2/c24-23(25)16-4-1-3-15(13-16)14-21-9-11-22(12-10-21)19-6-2-5-18-17(19)7-8-20-18/h1-8,13,20H,9-12,14H2
InChIKeyFGQUVUATGFAKAH-UHFFFAOYSA-N
XLogP3.40
TPSA65.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-1H-indole?
The IUPAC name of 4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-1H-indole (CID 2729520) is 4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-1H-indole.
What is the SMILES notation for 4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-1H-indole?
The canonical SMILES for 4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-1H-indole is O=[N+]([O-])c1cccc(CN2CCN(c3cccc4[nH]ccc34)CC2)c1.
What is the InChIKey of 4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-1H-indole?
The InChIKey is FGQUVUATGFAKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2/c24-23(25)16-4-1-3-15(13-16)14-21-9-11-22(12-10-21)19-6-2-5-18-17(19)7-8-20-18/h1-8,13,20H,9-12,14H2.
What are the key properties of 4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-1H-indole?
4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-1H-indole has a molecular weight of 336.40 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-1H-indole is sourced from PubChem (CID 2729520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).