N-(4-butylphenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide

C31H31N3O — CID 18846827

IUPACN-(4-butylphenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide
SMILESCCCCc1ccc(NC(=O)CCCc2c(-c3ccc4ccccc4n3)[nH]c3ccccc23)cc1
InChIInChI=1S/C31H31N3O/c1-2-3-9-22-16-19-24(20-17-22)32-30(35)15-8-12-26-25-11-5-7-14-28(25)34-31(26)29-21-18-23-10-4-6-13-27(23)33-29/h4-7,10-11,13-14,16-21,34H,2-3,8-9,12,15H2,1H3,(H,32,35)
InChIKeyZJUMCMGERRBNFH-UHFFFAOYSA-N
MW461.61 g/mol
LogP7.69
Rot. Bonds9

About N-(4-butylphenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide

N-(4-butylphenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide (PubChem CID 18846827) has the molecular formula C31H31N3O and a molecular weight of 461.61 g/mol. Its IUPAC name is N-(4-butylphenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide
PubChem CID18846827
Molecular FormulaC31H31N3O
Molecular Weight461.61 g/mol
Exact Mass461.25
IUPAC NameN-(4-butylphenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide
SMILESCCCCc1ccc(NC(=O)CCCc2c(-c3ccc4ccccc4n3)[nH]c3ccccc23)cc1
InChIInChI=1S/C31H31N3O/c1-2-3-9-22-16-19-24(20-17-22)32-30(35)15-8-12-26-25-11-5-7-14-28(25)34-31(26)29-21-18-23-10-4-6-13-27(23)33-29/h4-7,10-11,13-14,16-21,34H,2-3,8-9,12,15H2,1H3,(H,32,35)
InChIKeyZJUMCMGERRBNFH-UHFFFAOYSA-N
XLogP7.69
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 57.69
H-Bond Donors ≤ 52
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-butylphenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide?
The IUPAC name of N-(4-butylphenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide (CID 18846827) is N-(4-butylphenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide.
What is the SMILES notation for N-(4-butylphenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide?
The canonical SMILES for N-(4-butylphenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide is CCCCc1ccc(NC(=O)CCCc2c(-c3ccc4ccccc4n3)[nH]c3ccccc23)cc1.
What is the InChIKey of N-(4-butylphenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide?
The InChIKey is ZJUMCMGERRBNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O/c1-2-3-9-22-16-19-24(20-17-22)32-30(35)15-8-12-26-25-11-5-7-14-28(25)34-31(26)29-21-18-23-10-4-6-13-27(23)33-29/h4-7,10-11,13-14,16-21,34H,2-3,8-9,12,15H2,1H3,(H,32,35).
What are the key properties of N-(4-butylphenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide?
N-(4-butylphenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide has a molecular weight of 461.61 g/mol, XLogP of 7.69, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide is sourced from PubChem (CID 18846827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).