(1-ethyl-2,3-dimethylindol-5-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone

C21H29N3O — CID 95749738

IUPAC(1-ethyl-2,3-dimethylindol-5-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
SMILESC=CCN1CCCN(C(=O)c2ccc3c(c2)c(C)c(C)n3CC)CC1
InChIInChI=1S/C21H29N3O/c1-5-10-22-11-7-12-23(14-13-22)21(25)18-8-9-20-19(15-18)16(3)17(4)24(20)6-2/h5,8-9,15H,1,6-7,10-14H2,2-4H3
InChIKeyRMYSOXNNNLPHIH-UHFFFAOYSA-N
MW339.48 g/mol
LogP3.61
Rot. Bonds4

About (1-ethyl-2,3-dimethylindol-5-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone

(1-ethyl-2,3-dimethylindol-5-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone (PubChem CID 95749738) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is (1-ethyl-2,3-dimethylindol-5-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(1-ethyl-2,3-dimethylindol-5-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
PubChem CID95749738
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name(1-ethyl-2,3-dimethylindol-5-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
SMILESC=CCN1CCCN(C(=O)c2ccc3c(c2)c(C)c(C)n3CC)CC1
InChIInChI=1S/C21H29N3O/c1-5-10-22-11-7-12-23(14-13-22)21(25)18-8-9-20-19(15-18)16(3)17(4)24(20)6-2/h5,8-9,15H,1,6-7,10-14H2,2-4H3
InChIKeyRMYSOXNNNLPHIH-UHFFFAOYSA-N
XLogP3.61
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-ethyl-2,3-dimethylindol-5-yl)-thiomorpholin-4-ylmethanone
CID 5015099
[4-(4-chlorophenyl)piperazin-1-yl]-(1-ethyl-2,3-dimethylindol-5-yl)methanone
CID 95754456
[(3R)-3-[(dimethylamino)methyl]piperidin-1-yl]-(1-ethyl-2,3-dimethylindol-5-yl)methanone
CID 51594671
1-ethyl-2,3-dimethylindole-5-carboxylic acid
CID 608826
1-(1-ethyl-2,3-dimethylindole-5-carbonyl)-N-propan-2-ylpiperidine-4-carboxamide
CID 91953916
(1-benzyl-2,3-dimethylindol-5-yl)-(4-benzylpiperazin-1-yl)methanone
CID 1040631
(4-methoxyphenyl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95750047
(4-prop-2-enyl-1,4-diazepan-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 95750013
[4-(1-benzyl-2,3-dimethylindole-5-carbonyl)piperazin-1-yl]-phenylmethanone
CID 1074923
naphthalen-2-yl-(4-prop-2-enylpiperazin-1-yl)methanone
CID 17108671
(3,5-dimethyl-1-benzofuran-2-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95749888
(1,5-dimethylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 91945365

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-2,3-dimethylindol-5-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (1-ethyl-2,3-dimethylindol-5-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone (CID 95749738) is (1-ethyl-2,3-dimethylindol-5-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (1-ethyl-2,3-dimethylindol-5-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (1-ethyl-2,3-dimethylindol-5-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone is C=CCN1CCCN(C(=O)c2ccc3c(c2)c(C)c(C)n3CC)CC1.
What is the InChIKey of (1-ethyl-2,3-dimethylindol-5-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone?
The InChIKey is RMYSOXNNNLPHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O/c1-5-10-22-11-7-12-23(14-13-22)21(25)18-8-9-20-19(15-18)16(3)17(4)24(20)6-2/h5,8-9,15H,1,6-7,10-14H2,2-4H3.
What are the key properties of (1-ethyl-2,3-dimethylindol-5-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone?
(1-ethyl-2,3-dimethylindol-5-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone has a molecular weight of 339.48 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-2,3-dimethylindol-5-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 95749738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).