N-(2,2-dimethylpropyl)-9-pentylpyrido[3,4-b]indole-3-carboxamide

C22H29N3O — CID 56651697

IUPACN-(2,2-dimethylpropyl)-9-pentylpyrido[3,4-b]indole-3-carboxamide
SMILESCCCCCn1c2ccccc2c2cc(C(=O)NCC(C)(C)C)ncc21
InChIInChI=1S/C22H29N3O/c1-5-6-9-12-25-19-11-8-7-10-16(19)17-13-18(23-14-20(17)25)21(26)24-15-22(2,3)4/h7-8,10-11,13-14H,5-6,9,12,15H2,1-4H3,(H,24,26)
InChIKeyJSXJBGNWNNYUBU-UHFFFAOYSA-N
MW351.49 g/mol
LogP5.16
Rot. Bonds6

About N-(2,2-dimethylpropyl)-9-pentylpyrido[3,4-b]indole-3-carboxamide

N-(2,2-dimethylpropyl)-9-pentylpyrido[3,4-b]indole-3-carboxamide (PubChem CID 56651697) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-9-pentylpyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-9-pentylpyrido[3,4-b]indole-3-carboxamide
PubChem CID56651697
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC NameN-(2,2-dimethylpropyl)-9-pentylpyrido[3,4-b]indole-3-carboxamide
SMILESCCCCCn1c2ccccc2c2cc(C(=O)NCC(C)(C)C)ncc21
InChIInChI=1S/C22H29N3O/c1-5-6-9-12-25-19-11-8-7-10-16(19)17-13-18(23-14-20(17)25)21(26)24-15-22(2,3)4/h7-8,10-11,13-14H,5-6,9,12,15H2,1-4H3,(H,24,26)
InChIKeyJSXJBGNWNNYUBU-UHFFFAOYSA-N
XLogP5.16
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 55.16
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-(2,2-dimethylpropyl)-9-pentylpyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of N-(2,2-dimethylpropyl)-9-pentylpyrido[3,4-b]indole-3-carboxamide (CID 56651697) is N-(2,2-dimethylpropyl)-9-pentylpyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for N-(2,2-dimethylpropyl)-9-pentylpyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for N-(2,2-dimethylpropyl)-9-pentylpyrido[3,4-b]indole-3-carboxamide is CCCCCn1c2ccccc2c2cc(C(=O)NCC(C)(C)C)ncc21.
What is the InChIKey of N-(2,2-dimethylpropyl)-9-pentylpyrido[3,4-b]indole-3-carboxamide?
The InChIKey is JSXJBGNWNNYUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O/c1-5-6-9-12-25-19-11-8-7-10-16(19)17-13-18(23-14-20(17)25)21(26)24-15-22(2,3)4/h7-8,10-11,13-14H,5-6,9,12,15H2,1-4H3,(H,24,26).
What are the key properties of N-(2,2-dimethylpropyl)-9-pentylpyrido[3,4-b]indole-3-carboxamide?
N-(2,2-dimethylpropyl)-9-pentylpyrido[3,4-b]indole-3-carboxamide has a molecular weight of 351.49 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-9-pentylpyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 56651697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).