1-[3-(2-amino-2-methylpropyl)indol-1-yl]pent-4-en-1-one

C17H22N2O — CID 162720615

IUPAC1-[3-(2-amino-2-methylpropyl)indol-1-yl]pent-4-en-1-one
SMILESC=CCCC(=O)n1cc(CC(C)(C)N)c2ccccc21
InChIInChI=1S/C17H22N2O/c1-4-5-10-16(20)19-12-13(11-17(2,3)18)14-8-6-7-9-15(14)19/h4,6-9,12H,1,5,10-11,18H2,2-3H3
InChIKeyZIMJDMAINZQHJP-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.53
Rot. Bonds5

About 1-[3-(2-amino-2-methylpropyl)indol-1-yl]pent-4-en-1-one

1-[3-(2-amino-2-methylpropyl)indol-1-yl]pent-4-en-1-one (PubChem CID 162720615) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 1-[3-(2-amino-2-methylpropyl)indol-1-yl]pent-4-en-1-one.

Molecular Properties

Compound Name1-[3-(2-amino-2-methylpropyl)indol-1-yl]pent-4-en-1-one
PubChem CID162720615
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name1-[3-(2-amino-2-methylpropyl)indol-1-yl]pent-4-en-1-one
SMILESC=CCCC(=O)n1cc(CC(C)(C)N)c2ccccc21
InChIInChI=1S/C17H22N2O/c1-4-5-10-16(20)19-12-13(11-17(2,3)18)14-8-6-7-9-15(14)19/h4,6-9,12H,1,5,10-11,18H2,2-3H3
InChIKeyZIMJDMAINZQHJP-UHFFFAOYSA-N
XLogP3.53
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-pyrrolidin-1-ylethyl)indol-1-yl]pent-4-en-1-one
CID 162720614
2-[1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]indol-3-yl]acetic acid
CID 66690919
1-(3-ethylindol-1-yl)-2-iodoethanone
CID 142121181
(2R)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 118912920
prop-2-enyl 1-[4,7-dioxo-7-(3-prop-2-enoxycarbonylindol-1-yl)heptanoyl]indole-3-carboxylate
CID 102585403
1-[3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]pent-4-en-1-one
CID 10525433
dimethyl 2-methoxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]propanedioate
CID 10572537
1-[3-[(1S)-1-aminopent-4-enyl]indol-1-yl]ethanone;hydrochloride
CID 171233808
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
1-[3-(hydroxymethyl)indol-1-yl]ethanone
CID 24819149
(2S)-2-amino-3-[1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]indol-3-yl]propanoic acid
CID 101462815
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-amino-2-methylpropyl)indol-1-yl]pent-4-en-1-one?
The IUPAC name of 1-[3-(2-amino-2-methylpropyl)indol-1-yl]pent-4-en-1-one (CID 162720615) is 1-[3-(2-amino-2-methylpropyl)indol-1-yl]pent-4-en-1-one.
What is the SMILES notation for 1-[3-(2-amino-2-methylpropyl)indol-1-yl]pent-4-en-1-one?
The canonical SMILES for 1-[3-(2-amino-2-methylpropyl)indol-1-yl]pent-4-en-1-one is C=CCCC(=O)n1cc(CC(C)(C)N)c2ccccc21.
What is the InChIKey of 1-[3-(2-amino-2-methylpropyl)indol-1-yl]pent-4-en-1-one?
The InChIKey is ZIMJDMAINZQHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-4-5-10-16(20)19-12-13(11-17(2,3)18)14-8-6-7-9-15(14)19/h4,6-9,12H,1,5,10-11,18H2,2-3H3.
What are the key properties of 1-[3-(2-amino-2-methylpropyl)indol-1-yl]pent-4-en-1-one?
1-[3-(2-amino-2-methylpropyl)indol-1-yl]pent-4-en-1-one has a molecular weight of 270.38 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-amino-2-methylpropyl)indol-1-yl]pent-4-en-1-one is sourced from PubChem (CID 162720615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).