1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione

C23H29N3O3 — CID 55650120

IUPAC1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
SMILESCc1[nH]c2ccccc2c1C(=O)C(=O)N1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C23H29N3O3/c1-16-20(18-8-4-5-9-19(18)24-16)21(27)23(29)26-14-10-17(11-15-26)22(28)25-12-6-2-3-7-13-25/h4-5,8-9,17,24H,2-3,6-7,10-15H2,1H3
InChIKeyXGAOFAYEGYVXCK-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.30
Rot. Bonds3

About 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione

1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione (PubChem CID 55650120) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
PubChem CID55650120
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
SMILESCc1[nH]c2ccccc2c1C(=O)C(=O)N1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C23H29N3O3/c1-16-20(18-8-4-5-9-19(18)24-16)21(27)23(29)26-14-10-17(11-15-26)22(28)25-12-6-2-3-7-13-25/h4-5,8-9,17,24H,2-3,6-7,10-15H2,1H3
InChIKeyXGAOFAYEGYVXCK-UHFFFAOYSA-N
XLogP3.30
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione?
The IUPAC name of 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione (CID 55650120) is 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione is Cc1[nH]c2ccccc2c1C(=O)C(=O)N1CCC(C(=O)N2CCCCCC2)CC1.
What is the InChIKey of 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione?
The InChIKey is XGAOFAYEGYVXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-16-20(18-8-4-5-9-19(18)24-16)21(27)23(29)26-14-10-17(11-15-26)22(28)25-12-6-2-3-7-13-25/h4-5,8-9,17,24H,2-3,6-7,10-15H2,1H3.
What are the key properties of 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione?
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione has a molecular weight of 395.50 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione is sourced from PubChem (CID 55650120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).