N-(1-adamantyl)-1-pentylpyrrolo[3,2-b]pyridine-2-carboxamide

C23H31N3O — CID 155557863

IUPACN-(1-adamantyl)-1-pentylpyrrolo[3,2-b]pyridine-2-carboxamide
SMILESCCCCCn1c(C(=O)NC23CC4CC(CC(C4)C2)C3)cc2ncccc21
InChIInChI=1S/C23H31N3O/c1-2-3-4-8-26-20-6-5-7-24-19(20)12-21(26)22(27)25-23-13-16-9-17(14-23)11-18(10-16)15-23/h5-7,12,16-18H,2-4,8-11,13-15H2,1H3,(H,25,27)
InChIKeyFNPJRRHCALYXAH-UHFFFAOYSA-N
MW365.52 g/mol
LogP4.93
Rot. Bonds6

About N-(1-adamantyl)-1-pentylpyrrolo[3,2-b]pyridine-2-carboxamide

N-(1-adamantyl)-1-pentylpyrrolo[3,2-b]pyridine-2-carboxamide (PubChem CID 155557863) has the molecular formula C23H31N3O and a molecular weight of 365.52 g/mol. Its IUPAC name is N-(1-adamantyl)-1-pentylpyrrolo[3,2-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-1-pentylpyrrolo[3,2-b]pyridine-2-carboxamide
PubChem CID155557863
Molecular FormulaC23H31N3O
Molecular Weight365.52 g/mol
Exact Mass365.25
IUPAC NameN-(1-adamantyl)-1-pentylpyrrolo[3,2-b]pyridine-2-carboxamide
SMILESCCCCCn1c(C(=O)NC23CC4CC(CC(C4)C2)C3)cc2ncccc21
InChIInChI=1S/C23H31N3O/c1-2-3-4-8-26-20-6-5-7-24-19(20)12-21(26)22(27)25-23-13-16-9-17(14-23)11-18(10-16)15-23/h5-7,12,16-18H,2-4,8-11,13-15H2,1H3,(H,25,27)
InChIKeyFNPJRRHCALYXAH-UHFFFAOYSA-N
XLogP4.93
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(1-adamantyl)-1-pentylpyrrolo[3,2-b]pyridine-2-carboxamide?
The IUPAC name of N-(1-adamantyl)-1-pentylpyrrolo[3,2-b]pyridine-2-carboxamide (CID 155557863) is N-(1-adamantyl)-1-pentylpyrrolo[3,2-b]pyridine-2-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-1-pentylpyrrolo[3,2-b]pyridine-2-carboxamide?
The canonical SMILES for N-(1-adamantyl)-1-pentylpyrrolo[3,2-b]pyridine-2-carboxamide is CCCCCn1c(C(=O)NC23CC4CC(CC(C4)C2)C3)cc2ncccc21.
What is the InChIKey of N-(1-adamantyl)-1-pentylpyrrolo[3,2-b]pyridine-2-carboxamide?
The InChIKey is FNPJRRHCALYXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O/c1-2-3-4-8-26-20-6-5-7-24-19(20)12-21(26)22(27)25-23-13-16-9-17(14-23)11-18(10-16)15-23/h5-7,12,16-18H,2-4,8-11,13-15H2,1H3,(H,25,27).
What are the key properties of N-(1-adamantyl)-1-pentylpyrrolo[3,2-b]pyridine-2-carboxamide?
N-(1-adamantyl)-1-pentylpyrrolo[3,2-b]pyridine-2-carboxamide has a molecular weight of 365.52 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-1-pentylpyrrolo[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 155557863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).