ethyl 4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepane-1-carboxylate

C18H23N3O3 — CID 110809009

IUPACethyl 4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C(=O)c2c(C)[nH]c3ccccc23)CC1
InChIInChI=1S/C18H23N3O3/c1-3-24-18(23)21-10-6-9-20(11-12-21)17(22)16-13(2)19-15-8-5-4-7-14(15)16/h4-5,7-8,19H,3,6,9-12H2,1-2H3
InChIKeyPAEUVHBQIORJOE-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.78
Rot. Bonds2

About ethyl 4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepane-1-carboxylate

ethyl 4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepane-1-carboxylate (PubChem CID 110809009) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is ethyl 4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepane-1-carboxylate
PubChem CID110809009
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Nameethyl 4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C(=O)c2c(C)[nH]c3ccccc23)CC1
InChIInChI=1S/C18H23N3O3/c1-3-24-18(23)21-10-6-9-20(11-12-21)17(22)16-13(2)19-15-8-5-4-7-14(15)16/h4-5,7-8,19H,3,6,9-12H2,1-2H3
InChIKeyPAEUVHBQIORJOE-UHFFFAOYSA-N
XLogP2.78
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylpropyl 4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 60619016
1-[4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110805781
2-ethyl-1-[4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110807639
ethyl 1-(2-methyl-1H-indole-3-carbonyl)piperidine-3-carboxylate
CID 51112478
ethyl 4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazine-1-carboxylate
CID 31899581
(2-methyl-1H-indol-3-yl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 110804851
[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-(2-methyl-1H-indol-3-yl)methanone
CID 95350137
ethyl 4-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
CID 8931936
(2-methyl-1H-indol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 26737234
[4-(2-methyl-1H-indole-3-carbonyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 110802927
1-(2-methyl-1H-indole-3-carbonyl)piperidine-3-carboxylic acid
CID 43355842
[1-(2-methyl-1H-indole-3-carbonyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 110246452

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of ethyl 4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepane-1-carboxylate (CID 110809009) is ethyl 4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for ethyl 4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepane-1-carboxylate is CCOC(=O)N1CCCN(C(=O)c2c(C)[nH]c3ccccc23)CC1.
What is the InChIKey of ethyl 4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepane-1-carboxylate?
The InChIKey is PAEUVHBQIORJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-3-24-18(23)21-10-6-9-20(11-12-21)17(22)16-13(2)19-15-8-5-4-7-14(15)16/h4-5,7-8,19H,3,6,9-12H2,1-2H3.
What are the key properties of ethyl 4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepane-1-carboxylate?
ethyl 4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepane-1-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110809009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).