1-(2-methylpiperidin-1-yl)-4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butan-1-one

C28H31N3O — CID 18846970

IUPAC1-(2-methylpiperidin-1-yl)-4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butan-1-one
SMILESCc1ccc2[nH]c(-c3ccc4ccccc4n3)c(CCCC(=O)N3CCCCC3C)c2c1
InChIInChI=1S/C28H31N3O/c1-19-13-15-25-23(18-19)22(10-7-12-27(32)31-17-6-5-8-20(31)2)28(30-25)26-16-14-21-9-3-4-11-24(21)29-26/h3-4,9,11,13-16,18,20,30H,5-8,10,12,17H2,1-2H3
InChIKeyWFYZEQYCCCDVTA-UHFFFAOYSA-N
MW425.58 g/mol
LogP6.42
Rot. Bonds5

About 1-(2-methylpiperidin-1-yl)-4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butan-1-one

1-(2-methylpiperidin-1-yl)-4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butan-1-one (PubChem CID 18846970) has the molecular formula C28H31N3O and a molecular weight of 425.58 g/mol. Its IUPAC name is 1-(2-methylpiperidin-1-yl)-4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butan-1-one.

Molecular Properties

Compound Name1-(2-methylpiperidin-1-yl)-4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butan-1-one
PubChem CID18846970
Molecular FormulaC28H31N3O
Molecular Weight425.58 g/mol
Exact Mass425.25
IUPAC Name1-(2-methylpiperidin-1-yl)-4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butan-1-one
SMILESCc1ccc2[nH]c(-c3ccc4ccccc4n3)c(CCCC(=O)N3CCCCC3C)c2c1
InChIInChI=1S/C28H31N3O/c1-19-13-15-25-23(18-19)22(10-7-12-27(32)31-17-6-5-8-20(31)2)28(30-25)26-16-14-21-9-3-4-11-24(21)29-26/h3-4,9,11,13-16,18,20,30H,5-8,10,12,17H2,1-2H3
InChIKeyWFYZEQYCCCDVTA-UHFFFAOYSA-N
XLogP6.42
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 56.42
H-Bond Donors ≤ 51
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 1-(2-methylpiperidin-1-yl)-4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butan-1-one?
The IUPAC name of 1-(2-methylpiperidin-1-yl)-4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butan-1-one (CID 18846970) is 1-(2-methylpiperidin-1-yl)-4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butan-1-one.
What is the SMILES notation for 1-(2-methylpiperidin-1-yl)-4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butan-1-one?
The canonical SMILES for 1-(2-methylpiperidin-1-yl)-4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butan-1-one is Cc1ccc2[nH]c(-c3ccc4ccccc4n3)c(CCCC(=O)N3CCCCC3C)c2c1.
What is the InChIKey of 1-(2-methylpiperidin-1-yl)-4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butan-1-one?
The InChIKey is WFYZEQYCCCDVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O/c1-19-13-15-25-23(18-19)22(10-7-12-27(32)31-17-6-5-8-20(31)2)28(30-25)26-16-14-21-9-3-4-11-24(21)29-26/h3-4,9,11,13-16,18,20,30H,5-8,10,12,17H2,1-2H3.
What are the key properties of 1-(2-methylpiperidin-1-yl)-4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butan-1-one?
1-(2-methylpiperidin-1-yl)-4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butan-1-one has a molecular weight of 425.58 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpiperidin-1-yl)-4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butan-1-one is sourced from PubChem (CID 18846970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).