1-(azepan-1-yl)-4-(5-chloro-2-pyridin-2-yl-1H-indol-3-yl)butan-1-one

C23H26ClN3O — CID 18832956

IUPAC1-(azepan-1-yl)-4-(5-chloro-2-pyridin-2-yl-1H-indol-3-yl)butan-1-one
SMILESO=C(CCCc1c(-c2ccccn2)[nH]c2ccc(Cl)cc12)N1CCCCCC1
InChIInChI=1S/C23H26ClN3O/c24-17-11-12-20-19(16-17)18(23(26-20)21-9-3-4-13-25-21)8-7-10-22(28)27-14-5-1-2-6-15-27/h3-4,9,11-13,16,26H,1-2,5-8,10,14-15H2
InChIKeyYPULCELWMYVEAO-UHFFFAOYSA-N
MW395.93 g/mol
LogP5.61
Rot. Bonds5

About 1-(azepan-1-yl)-4-(5-chloro-2-pyridin-2-yl-1H-indol-3-yl)butan-1-one

1-(azepan-1-yl)-4-(5-chloro-2-pyridin-2-yl-1H-indol-3-yl)butan-1-one (PubChem CID 18832956) has the molecular formula C23H26ClN3O and a molecular weight of 395.93 g/mol. Its IUPAC name is 1-(azepan-1-yl)-4-(5-chloro-2-pyridin-2-yl-1H-indol-3-yl)butan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-4-(5-chloro-2-pyridin-2-yl-1H-indol-3-yl)butan-1-one
PubChem CID18832956
Molecular FormulaC23H26ClN3O
Molecular Weight395.93 g/mol
Exact Mass395.18
IUPAC Name1-(azepan-1-yl)-4-(5-chloro-2-pyridin-2-yl-1H-indol-3-yl)butan-1-one
SMILESO=C(CCCc1c(-c2ccccn2)[nH]c2ccc(Cl)cc12)N1CCCCCC1
InChIInChI=1S/C23H26ClN3O/c24-17-11-12-20-19(16-17)18(23(26-20)21-9-3-4-13-25-21)8-7-10-22(28)27-14-5-1-2-6-15-27/h3-4,9,11-13,16,26H,1-2,5-8,10,14-15H2
InChIKeyYPULCELWMYVEAO-UHFFFAOYSA-N
XLogP5.61
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.93
LogP ≤ 55.61
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-(azepan-1-yl)-4-(5-chloro-2-pyridin-2-yl-1H-indol-3-yl)butan-1-one?
The IUPAC name of 1-(azepan-1-yl)-4-(5-chloro-2-pyridin-2-yl-1H-indol-3-yl)butan-1-one (CID 18832956) is 1-(azepan-1-yl)-4-(5-chloro-2-pyridin-2-yl-1H-indol-3-yl)butan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-4-(5-chloro-2-pyridin-2-yl-1H-indol-3-yl)butan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-4-(5-chloro-2-pyridin-2-yl-1H-indol-3-yl)butan-1-one is O=C(CCCc1c(-c2ccccn2)[nH]c2ccc(Cl)cc12)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-4-(5-chloro-2-pyridin-2-yl-1H-indol-3-yl)butan-1-one?
The InChIKey is YPULCELWMYVEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O/c24-17-11-12-20-19(16-17)18(23(26-20)21-9-3-4-13-25-21)8-7-10-22(28)27-14-5-1-2-6-15-27/h3-4,9,11-13,16,26H,1-2,5-8,10,14-15H2.
What are the key properties of 1-(azepan-1-yl)-4-(5-chloro-2-pyridin-2-yl-1H-indol-3-yl)butan-1-one?
1-(azepan-1-yl)-4-(5-chloro-2-pyridin-2-yl-1H-indol-3-yl)butan-1-one has a molecular weight of 395.93 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-4-(5-chloro-2-pyridin-2-yl-1H-indol-3-yl)butan-1-one is sourced from PubChem (CID 18832956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).