1-[2-(1H-indol-3-yl)acetyl]-4-phenyl-1,4-diazepan-5-one

C21H21N3O2 — CID 110867163

IUPAC1-[2-(1H-indol-3-yl)acetyl]-4-phenyl-1,4-diazepan-5-one
SMILESO=C(Cc1c[nH]c2ccccc12)N1CCC(=O)N(c2ccccc2)CC1
InChIInChI=1S/C21H21N3O2/c25-20-10-11-23(12-13-24(20)17-6-2-1-3-7-17)21(26)14-16-15-22-19-9-5-4-8-18(16)19/h1-9,15,22H,10-14H2
InChIKeyIEDVXSLJTAFYRS-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.98
Rot. Bonds3

About 1-[2-(1H-indol-3-yl)acetyl]-4-phenyl-1,4-diazepan-5-one

1-[2-(1H-indol-3-yl)acetyl]-4-phenyl-1,4-diazepan-5-one (PubChem CID 110867163) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-[2-(1H-indol-3-yl)acetyl]-4-phenyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2-(1H-indol-3-yl)acetyl]-4-phenyl-1,4-diazepan-5-one
PubChem CID110867163
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name1-[2-(1H-indol-3-yl)acetyl]-4-phenyl-1,4-diazepan-5-one
SMILESO=C(Cc1c[nH]c2ccccc12)N1CCC(=O)N(c2ccccc2)CC1
InChIInChI=1S/C21H21N3O2/c25-20-10-11-23(12-13-24(20)17-6-2-1-3-7-17)21(26)14-16-15-22-19-9-5-4-8-18(16)19/h1-9,15,22H,10-14H2
InChIKeyIEDVXSLJTAFYRS-UHFFFAOYSA-N
XLogP2.98
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(1H-indol-3-yl)acetyl]piperidin-4-one
CID 28753763
2-(1H-indol-3-yl)-1-[4-(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)piperazin-1-yl]ethanone
CID 55860738
1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-2-methylpropan-1-one
CID 18159897
2-(1H-indol-3-yl)-1-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]ethanone
CID 110412445
1-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]pyrrolidin-2-one
CID 126855901
1-cyclopropyl-4-[2-(1H-indol-3-yl)acetyl]piperazin-2-one
CID 110743361
4-[2-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 56511461
2-(1H-indol-3-yl)-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethanone
CID 113073681
3-[2-(azetidin-1-yl)-2-oxoethyl]-1H-quinolin-4-one
CID 166302710
3-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-1-phenylpropan-1-one
CID 110398604
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(1H-indol-3-yl)ethanone
CID 106671580
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethanone
CID 110806405

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-indol-3-yl)acetyl]-4-phenyl-1,4-diazepan-5-one?
The IUPAC name of 1-[2-(1H-indol-3-yl)acetyl]-4-phenyl-1,4-diazepan-5-one (CID 110867163) is 1-[2-(1H-indol-3-yl)acetyl]-4-phenyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2-(1H-indol-3-yl)acetyl]-4-phenyl-1,4-diazepan-5-one?
The canonical SMILES for 1-[2-(1H-indol-3-yl)acetyl]-4-phenyl-1,4-diazepan-5-one is O=C(Cc1c[nH]c2ccccc12)N1CCC(=O)N(c2ccccc2)CC1.
What is the InChIKey of 1-[2-(1H-indol-3-yl)acetyl]-4-phenyl-1,4-diazepan-5-one?
The InChIKey is IEDVXSLJTAFYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c25-20-10-11-23(12-13-24(20)17-6-2-1-3-7-17)21(26)14-16-15-22-19-9-5-4-8-18(16)19/h1-9,15,22H,10-14H2.
What are the key properties of 1-[2-(1H-indol-3-yl)acetyl]-4-phenyl-1,4-diazepan-5-one?
1-[2-(1H-indol-3-yl)acetyl]-4-phenyl-1,4-diazepan-5-one has a molecular weight of 347.42 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-indol-3-yl)acetyl]-4-phenyl-1,4-diazepan-5-one is sourced from PubChem (CID 110867163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).