2-[3-(2-aminobutyl)-2-methylindol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone

C21H31N3O — CID 170889788

IUPAC2-[3-(2-aminobutyl)-2-methylindol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
SMILESCCC(N)Cc1c(C)n(CC(=O)N2CCCCC2C)c2ccccc12
InChIInChI=1S/C21H31N3O/c1-4-17(22)13-19-16(3)24(20-11-6-5-10-18(19)20)14-21(25)23-12-8-7-9-15(23)2/h5-6,10-11,15,17H,4,7-9,12-14,22H2,1-3H3
InChIKeyUYNCUZPZLQMHMK-UHFFFAOYSA-N
MW341.50 g/mol
LogP3.63
Rot. Bonds5

About 2-[3-(2-aminobutyl)-2-methylindol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone

2-[3-(2-aminobutyl)-2-methylindol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone (PubChem CID 170889788) has the molecular formula C21H31N3O and a molecular weight of 341.50 g/mol. Its IUPAC name is 2-[3-(2-aminobutyl)-2-methylindol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-(2-aminobutyl)-2-methylindol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
PubChem CID170889788
Molecular FormulaC21H31N3O
Molecular Weight341.50 g/mol
Exact Mass341.25
IUPAC Name2-[3-(2-aminobutyl)-2-methylindol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
SMILESCCC(N)Cc1c(C)n(CC(=O)N2CCCCC2C)c2ccccc12
InChIInChI=1S/C21H31N3O/c1-4-17(22)13-19-16(3)24(20-11-6-5-10-18(19)20)14-21(25)23-12-8-7-9-15(23)2/h5-6,10-11,15,17H,4,7-9,12-14,22H2,1-3H3
InChIKeyUYNCUZPZLQMHMK-UHFFFAOYSA-N
XLogP3.63
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.63
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

2-methyl-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indole-3-carbaldehyde
CID 7098941
3-(3-methylphenyl)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]quinazoline-2,4-dione
CID 22429437
(1-ethyl-3-methylindol-2-yl)-(2-methylpiperidin-1-yl)methanone
CID 110498748
2-[3-(2-aminopropyl)-2-methylindol-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 170893839
2-[2-(3-methylphenyl)benzimidazol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 17000859
2-(benzotriazol-1-yl)-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 863050
2-[2-(2-hydroxyethyl)benzimidazol-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 40823641
2-(2-aminobutylsulfanyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 66227995
N-cyclopentyl-4-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide
CID 41146099
2-[2-[1-(4-chlorophenoxy)ethyl]benzimidazol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 16999050
2,2-dimethyl-N-[2-[1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]ethyl]propanamide
CID 16975055
1-methyl-4-[1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17002359

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-aminobutyl)-2-methylindol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[3-(2-aminobutyl)-2-methylindol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone (CID 170889788) is 2-[3-(2-aminobutyl)-2-methylindol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[3-(2-aminobutyl)-2-methylindol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[3-(2-aminobutyl)-2-methylindol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone is CCC(N)Cc1c(C)n(CC(=O)N2CCCCC2C)c2ccccc12.
What is the InChIKey of 2-[3-(2-aminobutyl)-2-methylindol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone?
The InChIKey is UYNCUZPZLQMHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O/c1-4-17(22)13-19-16(3)24(20-11-6-5-10-18(19)20)14-21(25)23-12-8-7-9-15(23)2/h5-6,10-11,15,17H,4,7-9,12-14,22H2,1-3H3.
What are the key properties of 2-[3-(2-aminobutyl)-2-methylindol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone?
2-[3-(2-aminobutyl)-2-methylindol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone has a molecular weight of 341.50 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-aminobutyl)-2-methylindol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 170889788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).