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

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Related Compounds

1-[4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110805781
ethyl 4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 110809009
[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-(2-methyl-1H-indol-3-yl)methanone
CID 95350137
2-methylpropyl 4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 60619016
(2-methyl-1H-indol-3-yl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 110804851
(2-methyl-1H-indol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 26737234
ethyl 1-(2-methyl-1H-indole-3-carbonyl)piperidine-3-carboxylate
CID 51112478
1-(2-methyl-1H-indole-3-carbonyl)piperidine-3-carboxylic acid
CID 43355842
[4-(2-methyl-1H-indole-3-carbonyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 110802927
2-methyl-1-[4-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]piperazin-1-yl]propan-1-one
CID 18086237
[1-(2-methyl-1H-indole-3-carbonyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 110246452
3-methyl-4-(pyrrolidine-1-carbonyl)-1H-quinolin-2-one
CID 131849523

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).