[4-(5-nitro-1H-indole-3-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone

C18H16N4O4S — CID 127041413

IUPAC[4-(5-nitro-1H-indole-3-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCN(C(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)CC1
InChIInChI=1S/C18H16N4O4S/c23-17(14-11-19-15-4-3-12(22(25)26)10-13(14)15)20-5-7-21(8-6-20)18(24)16-2-1-9-27-16/h1-4,9-11,19H,5-8H2
InChIKeyIWYSJWQDEBZTNM-UHFFFAOYSA-N
MW384.42 g/mol
LogP2.74
Rot. Bonds3

About [4-(5-nitro-1H-indole-3-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone

[4-(5-nitro-1H-indole-3-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 127041413) has the molecular formula C18H16N4O4S and a molecular weight of 384.42 g/mol. Its IUPAC name is [4-(5-nitro-1H-indole-3-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-(5-nitro-1H-indole-3-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID127041413
Molecular FormulaC18H16N4O4S
Molecular Weight384.42 g/mol
Exact Mass384.09
IUPAC Name[4-(5-nitro-1H-indole-3-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCN(C(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)CC1
InChIInChI=1S/C18H16N4O4S/c23-17(14-11-19-15-4-3-12(22(25)26)10-13(14)15)20-5-7-21(8-6-20)18(24)16-2-1-9-27-16/h1-4,9-11,19H,5-8H2
InChIKeyIWYSJWQDEBZTNM-UHFFFAOYSA-N
XLogP2.74
TPSA99.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 52.74
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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Frequently Asked Questions

What is the IUPAC name of [4-(5-nitro-1H-indole-3-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-(5-nitro-1H-indole-3-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone (CID 127041413) is [4-(5-nitro-1H-indole-3-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-(5-nitro-1H-indole-3-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-(5-nitro-1H-indole-3-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCN(C(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)CC1.
What is the InChIKey of [4-(5-nitro-1H-indole-3-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is IWYSJWQDEBZTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S/c23-17(14-11-19-15-4-3-12(22(25)26)10-13(14)15)20-5-7-21(8-6-20)18(24)16-2-1-9-27-16/h1-4,9-11,19H,5-8H2.
What are the key properties of [4-(5-nitro-1H-indole-3-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone?
[4-(5-nitro-1H-indole-3-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 384.42 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-nitro-1H-indole-3-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 127041413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).