3-[4-(1H-indole-5-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one

C21H28N4O3 — CID 87054817

IUPAC3-[4-(1H-indole-5-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1CCC(N2CCCN(C(=O)c3ccc4[nH]ccc4c3)CC2)C1=O
InChIInChI=1S/C21H28N4O3/c1-28-14-13-25-10-6-19(21(25)27)23-8-2-9-24(12-11-23)20(26)17-3-4-18-16(15-17)5-7-22-18/h3-5,7,15,19,22H,2,6,8-14H2,1H3
InChIKeyOFIAVJXGJTZBAT-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.56
Rot. Bonds5

About 3-[4-(1H-indole-5-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one

3-[4-(1H-indole-5-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one (PubChem CID 87054817) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-[4-(1H-indole-5-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-(1H-indole-5-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
PubChem CID87054817
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name3-[4-(1H-indole-5-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1CCC(N2CCCN(C(=O)c3ccc4[nH]ccc4c3)CC2)C1=O
InChIInChI=1S/C21H28N4O3/c1-28-14-13-25-10-6-19(21(25)27)23-8-2-9-24(12-11-23)20(26)17-3-4-18-16(15-17)5-7-22-18/h3-5,7,15,19,22H,2,6,8-14H2,1H3
InChIKeyOFIAVJXGJTZBAT-UHFFFAOYSA-N
XLogP1.56
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1H-indole-5-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The IUPAC name of 3-[4-(1H-indole-5-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one (CID 87054817) is 3-[4-(1H-indole-5-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[4-(1H-indole-5-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[4-(1H-indole-5-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one is COCCN1CCC(N2CCCN(C(=O)c3ccc4[nH]ccc4c3)CC2)C1=O.
What is the InChIKey of 3-[4-(1H-indole-5-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The InChIKey is OFIAVJXGJTZBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-28-14-13-25-10-6-19(21(25)27)23-8-2-9-24(12-11-23)20(26)17-3-4-18-16(15-17)5-7-22-18/h3-5,7,15,19,22H,2,6,8-14H2,1H3.
What are the key properties of 3-[4-(1H-indole-5-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
3-[4-(1H-indole-5-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one has a molecular weight of 384.48 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1H-indole-5-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one is sourced from PubChem (CID 87054817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).