[4-(1H-indole-5-carbonyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone

C20H25N3O3 — CID 137335812

IUPAC[4-(1H-indole-5-carbonyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
SMILESO=C(c1ccc2[nH]ccc2c1)N1CCCN(C(=O)C2CCOCC2)CC1
InChIInChI=1S/C20H25N3O3/c24-19(15-5-12-26-13-6-15)22-8-1-9-23(11-10-22)20(25)17-2-3-18-16(14-17)4-7-21-18/h2-4,7,14-15,21H,1,5-6,8-13H2
InChIKeyFQCFSICILGQNLP-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.27
Rot. Bonds2

About [4-(1H-indole-5-carbonyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone

[4-(1H-indole-5-carbonyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone (PubChem CID 137335812) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is [4-(1H-indole-5-carbonyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[4-(1H-indole-5-carbonyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
PubChem CID137335812
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name[4-(1H-indole-5-carbonyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
SMILESO=C(c1ccc2[nH]ccc2c1)N1CCCN(C(=O)C2CCOCC2)CC1
InChIInChI=1S/C20H25N3O3/c24-19(15-5-12-26-13-6-15)22-8-1-9-23(11-10-22)20(25)17-2-3-18-16(14-17)4-7-21-18/h2-4,7,14-15,21H,1,5-6,8-13H2
InChIKeyFQCFSICILGQNLP-UHFFFAOYSA-N
XLogP2.27
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(1H-indole-5-carbonyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [4-(1H-indole-5-carbonyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone (CID 137335812) is [4-(1H-indole-5-carbonyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [4-(1H-indole-5-carbonyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [4-(1H-indole-5-carbonyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone is O=C(c1ccc2[nH]ccc2c1)N1CCCN(C(=O)C2CCOCC2)CC1.
What is the InChIKey of [4-(1H-indole-5-carbonyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone?
The InChIKey is FQCFSICILGQNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c24-19(15-5-12-26-13-6-15)22-8-1-9-23(11-10-22)20(25)17-2-3-18-16(14-17)4-7-21-18/h2-4,7,14-15,21H,1,5-6,8-13H2.
What are the key properties of [4-(1H-indole-5-carbonyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone?
[4-(1H-indole-5-carbonyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone has a molecular weight of 355.44 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-indole-5-carbonyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 137335812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).