2-(5-nitroindol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C17H15N3O3S — CID 91410825

IUPAC2-(5-nitroindol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(-n2ccc3cc([N+](=O)[O-])ccc32)sc2c1CCCC2
InChIInChI=1S/C17H15N3O3S/c18-16(21)15-12-3-1-2-4-14(12)24-17(15)19-8-7-10-9-11(20(22)23)5-6-13(10)19/h5-9H,1-4H2,(H2,18,21)
InChIKeyNNIPRBFIMHINKH-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.58
Rot. Bonds3

About 2-(5-nitroindol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-(5-nitroindol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 91410825) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 2-(5-nitroindol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-(5-nitroindol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID91410825
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name2-(5-nitroindol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(-n2ccc3cc([N+](=O)[O-])ccc32)sc2c1CCCC2
InChIInChI=1S/C17H15N3O3S/c18-16(21)15-12-3-1-2-4-14(12)24-17(15)19-8-7-10-9-11(20(22)23)5-6-13(10)19/h5-9H,1-4H2,(H2,18,21)
InChIKeyNNIPRBFIMHINKH-UHFFFAOYSA-N
XLogP3.58
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.58
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 2-(5-nitroindol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-(5-nitroindol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 91410825) is 2-(5-nitroindol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-(5-nitroindol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-(5-nitroindol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is NC(=O)c1c(-n2ccc3cc([N+](=O)[O-])ccc32)sc2c1CCCC2.
What is the InChIKey of 2-(5-nitroindol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is NNIPRBFIMHINKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c18-16(21)15-12-3-1-2-4-14(12)24-17(15)19-8-7-10-9-11(20(22)23)5-6-13(10)19/h5-9H,1-4H2,(H2,18,21).
What are the key properties of 2-(5-nitroindol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-(5-nitroindol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 341.39 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitroindol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 91410825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).