N-(3-imidazol-1-ylpropyl)-5-methoxy-1H-indole-2-carboxamide

C16H18N4O2 — CID 2809944

IUPACN-(3-imidazol-1-ylpropyl)-5-methoxy-1H-indole-2-carboxamide
SMILESCOc1ccc2[nH]c(C(=O)NCCCn3ccnc3)cc2c1
InChIInChI=1S/C16H18N4O2/c1-22-13-3-4-14-12(9-13)10-15(19-14)16(21)18-5-2-7-20-8-6-17-11-20/h3-4,6,8-11,19H,2,5,7H2,1H3,(H,18,21)
InChIKeyTUQMWYKBTPKBKY-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.19
Rot. Bonds6

About N-(3-imidazol-1-ylpropyl)-5-methoxy-1H-indole-2-carboxamide

N-(3-imidazol-1-ylpropyl)-5-methoxy-1H-indole-2-carboxamide (PubChem CID 2809944) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-5-methoxy-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-5-methoxy-1H-indole-2-carboxamide
PubChem CID2809944
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC NameN-(3-imidazol-1-ylpropyl)-5-methoxy-1H-indole-2-carboxamide
SMILESCOc1ccc2[nH]c(C(=O)NCCCn3ccnc3)cc2c1
InChIInChI=1S/C16H18N4O2/c1-22-13-3-4-14-12(9-13)10-15(19-14)16(21)18-5-2-7-20-8-6-17-11-20/h3-4,6,8-11,19H,2,5,7H2,1H3,(H,18,21)
InChIKeyTUQMWYKBTPKBKY-UHFFFAOYSA-N
XLogP2.19
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.19
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 N-(3-imidazol-1-ylpropyl)-5-methoxy-1H-indole-2-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-5-methoxy-1H-indole-2-carboxamide (CID 2809944) is N-(3-imidazol-1-ylpropyl)-5-methoxy-1H-indole-2-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-5-methoxy-1H-indole-2-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-5-methoxy-1H-indole-2-carboxamide is COc1ccc2[nH]c(C(=O)NCCCn3ccnc3)cc2c1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-5-methoxy-1H-indole-2-carboxamide?
The InChIKey is TUQMWYKBTPKBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-22-13-3-4-14-12(9-13)10-15(19-14)16(21)18-5-2-7-20-8-6-17-11-20/h3-4,6,8-11,19H,2,5,7H2,1H3,(H,18,21).
What are the key properties of N-(3-imidazol-1-ylpropyl)-5-methoxy-1H-indole-2-carboxamide?
N-(3-imidazol-1-ylpropyl)-5-methoxy-1H-indole-2-carboxamide has a molecular weight of 298.35 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-5-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 2809944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).