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

C23H27N3O — CID 18827484

IUPAC1-(azepan-1-yl)-4-(2-pyridin-2-yl-1H-indol-3-yl)butan-1-one
SMILESO=C(CCCc1c(-c2ccccn2)[nH]c2ccccc12)N1CCCCCC1
InChIInChI=1S/C23H27N3O/c27-22(26-16-7-1-2-8-17-26)14-9-11-19-18-10-3-4-12-20(18)25-23(19)21-13-5-6-15-24-21/h3-6,10,12-13,15,25H,1-2,7-9,11,14,16-17H2
InChIKeyMRWZQVOTMVUFJT-UHFFFAOYSA-N
MW361.49 g/mol
LogP4.96
Rot. Bonds5

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

1-(azepan-1-yl)-4-(2-pyridin-2-yl-1H-indol-3-yl)butan-1-one (PubChem CID 18827484) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is 1-(azepan-1-yl)-4-(2-pyridin-2-yl-1H-indol-3-yl)butan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-4-(2-pyridin-2-yl-1H-indol-3-yl)butan-1-one
PubChem CID18827484
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name1-(azepan-1-yl)-4-(2-pyridin-2-yl-1H-indol-3-yl)butan-1-one
SMILESO=C(CCCc1c(-c2ccccn2)[nH]c2ccccc12)N1CCCCCC1
InChIInChI=1S/C23H27N3O/c27-22(26-16-7-1-2-8-17-26)14-9-11-19-18-10-3-4-12-20(18)25-23(19)21-13-5-6-15-24-21/h3-6,10,12-13,15,25H,1-2,7-9,11,14,16-17H2
InChIKeyMRWZQVOTMVUFJT-UHFFFAOYSA-N
XLogP4.96
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.96
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-(2-pyridin-2-yl-1H-indol-3-yl)butan-1-one?
The IUPAC name of 1-(azepan-1-yl)-4-(2-pyridin-2-yl-1H-indol-3-yl)butan-1-one (CID 18827484) is 1-(azepan-1-yl)-4-(2-pyridin-2-yl-1H-indol-3-yl)butan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-4-(2-pyridin-2-yl-1H-indol-3-yl)butan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-4-(2-pyridin-2-yl-1H-indol-3-yl)butan-1-one is O=C(CCCc1c(-c2ccccn2)[nH]c2ccccc12)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-4-(2-pyridin-2-yl-1H-indol-3-yl)butan-1-one?
The InChIKey is MRWZQVOTMVUFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O/c27-22(26-16-7-1-2-8-17-26)14-9-11-19-18-10-3-4-12-20(18)25-23(19)21-13-5-6-15-24-21/h3-6,10,12-13,15,25H,1-2,7-9,11,14,16-17H2.
What are the key properties of 1-(azepan-1-yl)-4-(2-pyridin-2-yl-1H-indol-3-yl)butan-1-one?
1-(azepan-1-yl)-4-(2-pyridin-2-yl-1H-indol-3-yl)butan-1-one has a molecular weight of 361.49 g/mol, XLogP of 4.96, 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-(2-pyridin-2-yl-1H-indol-3-yl)butan-1-one is sourced from PubChem (CID 18827484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).