N-(4-tert-butylphenyl)-6-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

C22H25N3O2 — CID 71517202

IUPACN-(4-tert-butylphenyl)-6-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)N2CCc3c([nH]c4ccc(O)cc34)C2)cc1
InChIInChI=1S/C22H25N3O2/c1-22(2,3)14-4-6-15(7-5-14)23-21(27)25-11-10-17-18-12-16(26)8-9-19(18)24-20(17)13-25/h4-9,12,24,26H,10-11,13H2,1-3H3,(H,23,27)
InChIKeyHFOVEBXKPMCLNH-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.76
Rot. Bonds1

About N-(4-tert-butylphenyl)-6-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

N-(4-tert-butylphenyl)-6-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 71517202) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-6-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-6-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
PubChem CID71517202
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC NameN-(4-tert-butylphenyl)-6-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)N2CCc3c([nH]c4ccc(O)cc34)C2)cc1
InChIInChI=1S/C22H25N3O2/c1-22(2,3)14-4-6-15(7-5-14)23-21(27)25-11-10-17-18-12-16(26)8-9-19(18)24-20(17)13-25/h4-9,12,24,26H,10-11,13H2,1-3H3,(H,23,27)
InChIKeyHFOVEBXKPMCLNH-UHFFFAOYSA-N
XLogP4.76
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-6-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-6-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 71517202) is N-(4-tert-butylphenyl)-6-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-6-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-6-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is CC(C)(C)c1ccc(NC(=O)N2CCc3c([nH]c4ccc(O)cc34)C2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-6-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The InChIKey is HFOVEBXKPMCLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-22(2,3)14-4-6-15(7-5-14)23-21(27)25-11-10-17-18-12-16(26)8-9-19(18)24-20(17)13-25/h4-9,12,24,26H,10-11,13H2,1-3H3,(H,23,27).
What are the key properties of N-(4-tert-butylphenyl)-6-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
N-(4-tert-butylphenyl)-6-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 363.46 g/mol, XLogP of 4.76, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-6-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 71517202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).