1-(2,3-dihydro-1H-indol-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanol

C20H24N4O3 — CID 46256407

IUPAC1-(2,3-dihydro-1H-indol-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanol
SMILESO=[N+]([O-])c1ccc(N2CCN(CC(O)c3ccc4c(c3)CCN4)CC2)cc1
InChIInChI=1S/C20H24N4O3/c25-20(16-1-6-19-15(13-16)7-8-21-19)14-22-9-11-23(12-10-22)17-2-4-18(5-3-17)24(26)27/h1-6,13,20-21,25H,7-12,14H2
InChIKeyMJVXGNOUEZOQSG-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.42
Rot. Bonds5

About 1-(2,3-dihydro-1H-indol-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanol

1-(2,3-dihydro-1H-indol-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanol (PubChem CID 46256407) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-indol-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanol.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-indol-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanol
PubChem CID46256407
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name1-(2,3-dihydro-1H-indol-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanol
SMILESO=[N+]([O-])c1ccc(N2CCN(CC(O)c3ccc4c(c3)CCN4)CC2)cc1
InChIInChI=1S/C20H24N4O3/c25-20(16-1-6-19-15(13-16)7-8-21-19)14-22-9-11-23(12-10-22)17-2-4-18(5-3-17)24(26)27/h1-6,13,20-21,25H,7-12,14H2
InChIKeyMJVXGNOUEZOQSG-UHFFFAOYSA-N
XLogP2.42
TPSA81.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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 1-(2,3-dihydro-1H-indol-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanol?
The IUPAC name of 1-(2,3-dihydro-1H-indol-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanol (CID 46256407) is 1-(2,3-dihydro-1H-indol-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanol.
What is the SMILES notation for 1-(2,3-dihydro-1H-indol-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanol?
The canonical SMILES for 1-(2,3-dihydro-1H-indol-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanol is O=[N+]([O-])c1ccc(N2CCN(CC(O)c3ccc4c(c3)CCN4)CC2)cc1.
What is the InChIKey of 1-(2,3-dihydro-1H-indol-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanol?
The InChIKey is MJVXGNOUEZOQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c25-20(16-1-6-19-15(13-16)7-8-21-19)14-22-9-11-23(12-10-22)17-2-4-18(5-3-17)24(26)27/h1-6,13,20-21,25H,7-12,14H2.
What are the key properties of 1-(2,3-dihydro-1H-indol-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanol?
1-(2,3-dihydro-1H-indol-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanol has a molecular weight of 368.44 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-indol-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanol is sourced from PubChem (CID 46256407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).