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

C18H23N3O2 — CID 110805781

IUPAC1-[4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)c2c(C)[nH]c3ccccc23)CC1
InChIInChI=1S/C18H23N3O2/c1-3-16(22)20-9-6-10-21(12-11-20)18(23)17-13(2)19-15-8-5-4-7-14(15)17/h4-5,7-8,19H,3,6,9-12H2,1-2H3
InChIKeyCKUZVYACKUVBRI-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.56
Rot. Bonds2

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

1-[4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 110805781) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-[4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID110805781
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name1-[4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)c2c(C)[nH]c3ccccc23)CC1
InChIInChI=1S/C18H23N3O2/c1-3-16(22)20-9-6-10-21(12-11-20)18(23)17-13(2)19-15-8-5-4-7-14(15)17/h4-5,7-8,19H,3,6,9-12H2,1-2H3
InChIKeyCKUZVYACKUVBRI-UHFFFAOYSA-N
XLogP2.56
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 110809009
2-ethyl-1-[4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110807639
[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
[1-(2-methyl-1H-indole-3-carbonyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 110246452
(3R)-1-(2-methyl-1H-indole-3-carbonyl)piperidine-3-sulfonamide
CID 95905379
2-(2-methyl-1H-indol-3-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110816958

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-[4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one (CID 110805781) is 1-[4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one is CCC(=O)N1CCCN(C(=O)c2c(C)[nH]c3ccccc23)CC1.
What is the InChIKey of 1-[4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is CKUZVYACKUVBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-3-16(22)20-9-6-10-21(12-11-20)18(23)17-13(2)19-15-8-5-4-7-14(15)17/h4-5,7-8,19H,3,6,9-12H2,1-2H3.
What are the key properties of 1-[4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
1-[4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 313.40 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 110805781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).