N-(3-acetylphenyl)-4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanamide

C30H27N3O2 — CID 18847024

IUPACN-(3-acetylphenyl)-4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanamide
SMILESCC(=O)c1cccc(NC(=O)CCCc2c(-c3ccc4ccccc4n3)[nH]c3ccc(C)cc23)c1
InChIInChI=1S/C30H27N3O2/c1-19-13-15-27-25(17-19)24(30(33-27)28-16-14-21-7-3-4-11-26(21)32-28)10-6-12-29(35)31-23-9-5-8-22(18-23)20(2)34/h3-5,7-9,11,13-18,33H,6,10,12H2,1-2H3,(H,31,35)
InChIKeyFVJPOBUKHZJDMT-UHFFFAOYSA-N
MW461.57 g/mol
LogP6.86
Rot. Bonds7

About N-(3-acetylphenyl)-4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanamide

N-(3-acetylphenyl)-4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanamide (PubChem CID 18847024) has the molecular formula C30H27N3O2 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-(3-acetylphenyl)-4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanamide
PubChem CID18847024
Molecular FormulaC30H27N3O2
Molecular Weight461.57 g/mol
Exact Mass461.21
IUPAC NameN-(3-acetylphenyl)-4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanamide
SMILESCC(=O)c1cccc(NC(=O)CCCc2c(-c3ccc4ccccc4n3)[nH]c3ccc(C)cc23)c1
InChIInChI=1S/C30H27N3O2/c1-19-13-15-27-25(17-19)24(30(33-27)28-16-14-21-7-3-4-11-26(21)32-28)10-6-12-29(35)31-23-9-5-8-22(18-23)20(2)34/h3-5,7-9,11,13-18,33H,6,10,12H2,1-2H3,(H,31,35)
InChIKeyFVJPOBUKHZJDMT-UHFFFAOYSA-N
XLogP6.86
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.57
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-acetylphenyl)-4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanamide?
The IUPAC name of N-(3-acetylphenyl)-4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanamide (CID 18847024) is N-(3-acetylphenyl)-4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanamide.
What is the SMILES notation for N-(3-acetylphenyl)-4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanamide?
The canonical SMILES for N-(3-acetylphenyl)-4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanamide is CC(=O)c1cccc(NC(=O)CCCc2c(-c3ccc4ccccc4n3)[nH]c3ccc(C)cc23)c1.
What is the InChIKey of N-(3-acetylphenyl)-4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanamide?
The InChIKey is FVJPOBUKHZJDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O2/c1-19-13-15-27-25(17-19)24(30(33-27)28-16-14-21-7-3-4-11-26(21)32-28)10-6-12-29(35)31-23-9-5-8-22(18-23)20(2)34/h3-5,7-9,11,13-18,33H,6,10,12H2,1-2H3,(H,31,35).
What are the key properties of N-(3-acetylphenyl)-4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanamide?
N-(3-acetylphenyl)-4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanamide has a molecular weight of 461.57 g/mol, XLogP of 6.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanamide is sourced from PubChem (CID 18847024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).