2-ethyl-1-[4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one

C21H29N3O2 — CID 110807639

IUPAC2-ethyl-1-[4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCCN(C(=O)c2c(C)[nH]c3ccccc23)CC1
InChIInChI=1S/C21H29N3O2/c1-4-16(5-2)20(25)23-11-8-12-24(14-13-23)21(26)19-15(3)22-18-10-7-6-9-17(18)19/h6-7,9-10,16,22H,4-5,8,11-14H2,1-3H3
InChIKeyFYTULRUHRBKCNY-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.59
Rot. Bonds4

About 2-ethyl-1-[4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one

2-ethyl-1-[4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 110807639) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 2-ethyl-1-[4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID110807639
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name2-ethyl-1-[4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCCN(C(=O)c2c(C)[nH]c3ccccc23)CC1
InChIInChI=1S/C21H29N3O2/c1-4-16(5-2)20(25)23-11-8-12-24(14-13-23)21(26)19-15(3)22-18-10-7-6-9-17(18)19/h6-7,9-10,16,22H,4-5,8,11-14H2,1-3H3
InChIKeyFYTULRUHRBKCNY-UHFFFAOYSA-N
XLogP3.59
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-ethyl-1-[4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 2-ethyl-1-[4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one (CID 110807639) is 2-ethyl-1-[4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 2-ethyl-1-[4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 2-ethyl-1-[4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one is CCC(CC)C(=O)N1CCCN(C(=O)c2c(C)[nH]c3ccccc23)CC1.
What is the InChIKey of 2-ethyl-1-[4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is FYTULRUHRBKCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-4-16(5-2)20(25)23-11-8-12-24(14-13-23)21(26)19-15(3)22-18-10-7-6-9-17(18)19/h6-7,9-10,16,22H,4-5,8,11-14H2,1-3H3.
What are the key properties of 2-ethyl-1-[4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one?
2-ethyl-1-[4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 355.48 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 110807639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).