[4-(3-ethyl-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone

C21H23N3O3 — CID 50950547

IUPAC[4-(3-ethyl-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone
SMILESCCc1c(C(=O)N2CCCN(C(=O)c3ccco3)CC2)[nH]c2ccccc12
InChIInChI=1S/C21H23N3O3/c1-2-15-16-7-3-4-8-17(16)22-19(15)21(26)24-11-6-10-23(12-13-24)20(25)18-9-5-14-27-18/h3-5,7-9,14,22H,2,6,10-13H2,1H3
InChIKeyGMJSLXKLZHONTE-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.31
Rot. Bonds3

About [4-(3-ethyl-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone

[4-(3-ethyl-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone (PubChem CID 50950547) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is [4-(3-ethyl-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-(3-ethyl-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone
PubChem CID50950547
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name[4-(3-ethyl-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone
SMILESCCc1c(C(=O)N2CCCN(C(=O)c3ccco3)CC2)[nH]c2ccccc12
InChIInChI=1S/C21H23N3O3/c1-2-15-16-7-3-4-8-17(16)22-19(15)21(26)24-11-6-10-23(12-13-24)20(25)18-9-5-14-27-18/h3-5,7-9,14,22H,2,6,10-13H2,1H3
InChIKeyGMJSLXKLZHONTE-UHFFFAOYSA-N
XLogP3.31
TPSA69.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

furan-2-yl-[4-(3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]methanone
CID 53117750
2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1H-indole-3-carbonitrile
CID 10497907
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796632
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796817
(3-ethyl-1H-indol-2-yl)-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124749836
(3-ethyl-1H-indol-2-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone
CID 119059382
N-[1-(3-ethyl-1H-indole-2-carbonyl)piperidin-4-yl]methanesulfonamide
CID 50971502
azepan-1-yl(furan-2-yl)methanone
CID 5200992
(3-ethyl-1H-indol-2-yl)-[3-(pyridin-3-ylmethyl)piperidin-1-yl]methanone
CID 50979872
(4-benzylpiperazin-1-yl)-(3-methyl-1H-indol-2-yl)methanone
CID 113204222
(3-ethyl-1H-indol-2-yl)-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methanone
CID 95722969
[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110807785

Frequently Asked Questions

What is the IUPAC name of [4-(3-ethyl-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-(3-ethyl-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone (CID 50950547) is [4-(3-ethyl-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-(3-ethyl-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-(3-ethyl-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone is CCc1c(C(=O)N2CCCN(C(=O)c3ccco3)CC2)[nH]c2ccccc12.
What is the InChIKey of [4-(3-ethyl-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone?
The InChIKey is GMJSLXKLZHONTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-2-15-16-7-3-4-8-17(16)22-19(15)21(26)24-11-6-10-23(12-13-24)20(25)18-9-5-14-27-18/h3-5,7-9,14,22H,2,6,10-13H2,1H3.
What are the key properties of [4-(3-ethyl-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone?
[4-(3-ethyl-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone has a molecular weight of 365.43 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-ethyl-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 50950547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).