1-[4-(2,3-dihydro-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]ethanone

C16H21N3O2 — CID 76912181

IUPAC1-[4-(2,3-dihydro-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)C2Cc3ccccc3N2)CC1
InChIInChI=1S/C16H21N3O2/c1-12(20)18-7-4-8-19(10-9-18)16(21)15-11-13-5-2-3-6-14(13)17-15/h2-3,5-6,15,17H,4,7-11H2,1H3
InChIKeyKKPSIVIRZXDFAA-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.10
Rot. Bonds1

About 1-[4-(2,3-dihydro-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]ethanone

1-[4-(2,3-dihydro-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 76912181) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2,3-dihydro-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID76912181
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-[4-(2,3-dihydro-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)C2Cc3ccccc3N2)CC1
InChIInChI=1S/C16H21N3O2/c1-12(20)18-7-4-8-19(10-9-18)16(21)15-11-13-5-2-3-6-14(13)17-15/h2-3,5-6,15,17H,4,7-11H2,1H3
InChIKeyKKPSIVIRZXDFAA-UHFFFAOYSA-N
XLogP1.10
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dihydro-1H-indol-2-yl-(4-methyl-1,4-diazepan-1-yl)methanone
CID 76891866
[(2S)-2,3-dihydro-1H-indol-2-yl]-pyrrolidin-1-ylmethanone
CID 61148628
2,3-dihydro-1H-indol-2-yl-(4,4-dimethylazepan-1-yl)methanone
CID 77064458
methyl 4-(2,3-dihydro-1H-indole-2-carbonyl)piperazine-1-carboxylate
CID 76894114
(4-tert-butylpiperazin-1-yl)-(2,3-dihydro-1H-indol-2-yl)methanone
CID 76903989
2,3-dihydro-1H-indol-2-yl-(3,4-dimethylpiperazin-1-yl)methanone
CID 77002747
[(2S)-2,3-dihydro-1H-indol-2-yl]-(1,4-oxazepan-4-yl)methanone
CID 55153900
4-(2,3-dihydro-1H-indole-2-carbonyl)-1-methyl-1,4-diazepan-2-one
CID 102889006
2,3-dihydro-1H-indol-2-yl-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 81103602
8-azaspiro[4.5]decan-8-yl(2,3-dihydro-1H-indol-2-yl)methanone
CID 76986786
(4-tert-butylpiperidin-1-yl)-[(2S)-2,3-dihydro-1H-indol-2-yl]methanone
CID 62084353
2,3-dihydro-1H-indol-2-yl-(3-methylpyrrolidin-1-yl)methanone
CID 76895982

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(2,3-dihydro-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 76912181) is 1-[4-(2,3-dihydro-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(2,3-dihydro-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(2,3-dihydro-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C(=O)C2Cc3ccccc3N2)CC1.
What is the InChIKey of 1-[4-(2,3-dihydro-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is KKPSIVIRZXDFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-12(20)18-7-4-8-19(10-9-18)16(21)15-11-13-5-2-3-6-14(13)17-15/h2-3,5-6,15,17H,4,7-11H2,1H3.
What are the key properties of 1-[4-(2,3-dihydro-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
1-[4-(2,3-dihydro-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 287.36 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydro-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 76912181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).