N-[4-[4-(2,6-dimethylphenyl)piperidin-1-yl]butyl]-1H-indole-2-carboxamide

C26H33N3O — CID 44524827

IUPACN-[4-[4-(2,6-dimethylphenyl)piperidin-1-yl]butyl]-1H-indole-2-carboxamide
SMILESCc1cccc(C)c1C1CCN(CCCCNC(=O)c2cc3ccccc3[nH]2)CC1
InChIInChI=1S/C26H33N3O/c1-19-8-7-9-20(2)25(19)21-12-16-29(17-13-21)15-6-5-14-27-26(30)24-18-22-10-3-4-11-23(22)28-24/h3-4,7-11,18,21,28H,5-6,12-17H2,1-2H3,(H,27,30)
InChIKeyQLDMRXIOMGTGOO-UHFFFAOYSA-N
MW403.57 g/mol
LogP5.17
Rot. Bonds7

About N-[4-[4-(2,6-dimethylphenyl)piperidin-1-yl]butyl]-1H-indole-2-carboxamide

N-[4-[4-(2,6-dimethylphenyl)piperidin-1-yl]butyl]-1H-indole-2-carboxamide (PubChem CID 44524827) has the molecular formula C26H33N3O and a molecular weight of 403.57 g/mol. Its IUPAC name is N-[4-[4-(2,6-dimethylphenyl)piperidin-1-yl]butyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2,6-dimethylphenyl)piperidin-1-yl]butyl]-1H-indole-2-carboxamide
PubChem CID44524827
Molecular FormulaC26H33N3O
Molecular Weight403.57 g/mol
Exact Mass403.26
IUPAC NameN-[4-[4-(2,6-dimethylphenyl)piperidin-1-yl]butyl]-1H-indole-2-carboxamide
SMILESCc1cccc(C)c1C1CCN(CCCCNC(=O)c2cc3ccccc3[nH]2)CC1
InChIInChI=1S/C26H33N3O/c1-19-8-7-9-20(2)25(19)21-12-16-29(17-13-21)15-6-5-14-27-26(30)24-18-22-10-3-4-11-23(22)28-24/h3-4,7-11,18,21,28H,5-6,12-17H2,1-2H3,(H,27,30)
InChIKeyQLDMRXIOMGTGOO-UHFFFAOYSA-N
XLogP5.17
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[4-[4-(2,6-dimethylphenyl)piperidin-1-yl]butyl]-1H-indole-2-carboxamide?
The IUPAC name of N-[4-[4-(2,6-dimethylphenyl)piperidin-1-yl]butyl]-1H-indole-2-carboxamide (CID 44524827) is N-[4-[4-(2,6-dimethylphenyl)piperidin-1-yl]butyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[4-[4-(2,6-dimethylphenyl)piperidin-1-yl]butyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[4-[4-(2,6-dimethylphenyl)piperidin-1-yl]butyl]-1H-indole-2-carboxamide is Cc1cccc(C)c1C1CCN(CCCCNC(=O)c2cc3ccccc3[nH]2)CC1.
What is the InChIKey of N-[4-[4-(2,6-dimethylphenyl)piperidin-1-yl]butyl]-1H-indole-2-carboxamide?
The InChIKey is QLDMRXIOMGTGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O/c1-19-8-7-9-20(2)25(19)21-12-16-29(17-13-21)15-6-5-14-27-26(30)24-18-22-10-3-4-11-23(22)28-24/h3-4,7-11,18,21,28H,5-6,12-17H2,1-2H3,(H,27,30).
What are the key properties of N-[4-[4-(2,6-dimethylphenyl)piperidin-1-yl]butyl]-1H-indole-2-carboxamide?
N-[4-[4-(2,6-dimethylphenyl)piperidin-1-yl]butyl]-1H-indole-2-carboxamide has a molecular weight of 403.57 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,6-dimethylphenyl)piperidin-1-yl]butyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 44524827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).