3-(1-benzofuran-2-yl)-N-[3-(dimethylamino)propyl]-1H-indazole-5-carboxamide

C21H22N4O2 — CID 20789077

IUPAC3-(1-benzofuran-2-yl)-N-[3-(dimethylamino)propyl]-1H-indazole-5-carboxamide
SMILESCN(C)CCCNC(=O)c1ccc2[nH]nc(-c3cc4ccccc4o3)c2c1
InChIInChI=1S/C21H22N4O2/c1-25(2)11-5-10-22-21(26)15-8-9-17-16(12-15)20(24-23-17)19-13-14-6-3-4-7-18(14)27-19/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,22,26)(H,23,24)
InChIKeyXTIZXQIPSCVWSA-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.66
Rot. Bonds6

About 3-(1-benzofuran-2-yl)-N-[3-(dimethylamino)propyl]-1H-indazole-5-carboxamide

3-(1-benzofuran-2-yl)-N-[3-(dimethylamino)propyl]-1H-indazole-5-carboxamide (PubChem CID 20789077) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-N-[3-(dimethylamino)propyl]-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-(1-benzofuran-2-yl)-N-[3-(dimethylamino)propyl]-1H-indazole-5-carboxamide
PubChem CID20789077
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name3-(1-benzofuran-2-yl)-N-[3-(dimethylamino)propyl]-1H-indazole-5-carboxamide
SMILESCN(C)CCCNC(=O)c1ccc2[nH]nc(-c3cc4ccccc4o3)c2c1
InChIInChI=1S/C21H22N4O2/c1-25(2)11-5-10-22-21(26)15-8-9-17-16(12-15)20(24-23-17)19-13-14-6-3-4-7-18(14)27-19/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,22,26)(H,23,24)
InChIKeyXTIZXQIPSCVWSA-UHFFFAOYSA-N
XLogP3.66
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-yl)-N-[3-(dimethylamino)propyl]-1H-indazole-5-carboxamide?
The IUPAC name of 3-(1-benzofuran-2-yl)-N-[3-(dimethylamino)propyl]-1H-indazole-5-carboxamide (CID 20789077) is 3-(1-benzofuran-2-yl)-N-[3-(dimethylamino)propyl]-1H-indazole-5-carboxamide.
What is the SMILES notation for 3-(1-benzofuran-2-yl)-N-[3-(dimethylamino)propyl]-1H-indazole-5-carboxamide?
The canonical SMILES for 3-(1-benzofuran-2-yl)-N-[3-(dimethylamino)propyl]-1H-indazole-5-carboxamide is CN(C)CCCNC(=O)c1ccc2[nH]nc(-c3cc4ccccc4o3)c2c1.
What is the InChIKey of 3-(1-benzofuran-2-yl)-N-[3-(dimethylamino)propyl]-1H-indazole-5-carboxamide?
The InChIKey is XTIZXQIPSCVWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-25(2)11-5-10-22-21(26)15-8-9-17-16(12-15)20(24-23-17)19-13-14-6-3-4-7-18(14)27-19/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,22,26)(H,23,24).
What are the key properties of 3-(1-benzofuran-2-yl)-N-[3-(dimethylamino)propyl]-1H-indazole-5-carboxamide?
3-(1-benzofuran-2-yl)-N-[3-(dimethylamino)propyl]-1H-indazole-5-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-yl)-N-[3-(dimethylamino)propyl]-1H-indazole-5-carboxamide is sourced from PubChem (CID 20789077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).