1-(5-ethynyl-1H-indol-3-yl)-4-(4-methylpiperazin-1-yl)butan-1-one

C19H23N3O — CID 145151314

IUPAC1-(5-ethynyl-1H-indol-3-yl)-4-(4-methylpiperazin-1-yl)butan-1-one
SMILESC#Cc1ccc2[nH]cc(C(=O)CCCN3CCN(C)CC3)c2c1
InChIInChI=1S/C19H23N3O/c1-3-15-6-7-18-16(13-15)17(14-20-18)19(23)5-4-8-22-11-9-21(2)10-12-22/h1,6-7,13-14,20H,4-5,8-12H2,2H3
InChIKeyGOZUADNNHQFCGP-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.36
Rot. Bonds5

About 1-(5-ethynyl-1H-indol-3-yl)-4-(4-methylpiperazin-1-yl)butan-1-one

1-(5-ethynyl-1H-indol-3-yl)-4-(4-methylpiperazin-1-yl)butan-1-one (PubChem CID 145151314) has the molecular formula C19H23N3O and a molecular weight of 309.41 g/mol. Its IUPAC name is 1-(5-ethynyl-1H-indol-3-yl)-4-(4-methylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(5-ethynyl-1H-indol-3-yl)-4-(4-methylpiperazin-1-yl)butan-1-one
PubChem CID145151314
Molecular FormulaC19H23N3O
Molecular Weight309.41 g/mol
Exact Mass309.18
IUPAC Name1-(5-ethynyl-1H-indol-3-yl)-4-(4-methylpiperazin-1-yl)butan-1-one
SMILESC#Cc1ccc2[nH]cc(C(=O)CCCN3CCN(C)CC3)c2c1
InChIInChI=1S/C19H23N3O/c1-3-15-6-7-18-16(13-15)17(14-20-18)19(23)5-4-8-22-11-9-21(2)10-12-22/h1,6-7,13-14,20H,4-5,8-12H2,2H3
InChIKeyGOZUADNNHQFCGP-UHFFFAOYSA-N
XLogP2.36
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-aminopiperidin-1-yl)-1-(1H-indol-3-yl)butan-1-one;dihydrochloride
CID 21394682
5-ethynyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole
CID 15838488
3-(4-chlorobutanoyl)-1-[4-(5-cyano-1H-indol-3-yl)-4-oxobutyl]indole-5-carbonitrile
CID 170458209
6-methyl-4-[5-(4-methylpiperazin-1-yl)pentanoyl]-1H-pyrrolo[2,3-c]pyridin-7-one
CID 160792289
ethyl 5-[4-[4-(5-fluoro-1H-indol-3-yl)-4-oxobutyl]piperazin-1-yl]-1-benzofuran-2-carboxylate
CID 170858103
3-[4-[bis(2-chloroethyl)amino]butanoyl]-1H-indole-5-carbonitrile;hydrochloride
CID 141311052
1-(4-ethynylphenyl)-5-piperidin-1-ylpentan-1-one
CID 158323866
1-(5-chloro-1H-indol-3-yl)octan-1-one
CID 63878518
5-(5-bromo-1H-indol-3-yl)-5-oxopentanoic acid
CID 43329853
1-(6-methyl-1H-indol-3-yl)-3-piperazin-1-ylpropan-1-one
CID 96679275
1-(5-fluoro-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
CID 44595830
4-chloro-1-(5-methoxy-1H-indol-3-yl)butan-1-one
CID 21469454

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethynyl-1H-indol-3-yl)-4-(4-methylpiperazin-1-yl)butan-1-one?
The IUPAC name of 1-(5-ethynyl-1H-indol-3-yl)-4-(4-methylpiperazin-1-yl)butan-1-one (CID 145151314) is 1-(5-ethynyl-1H-indol-3-yl)-4-(4-methylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 1-(5-ethynyl-1H-indol-3-yl)-4-(4-methylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 1-(5-ethynyl-1H-indol-3-yl)-4-(4-methylpiperazin-1-yl)butan-1-one is C#Cc1ccc2[nH]cc(C(=O)CCCN3CCN(C)CC3)c2c1.
What is the InChIKey of 1-(5-ethynyl-1H-indol-3-yl)-4-(4-methylpiperazin-1-yl)butan-1-one?
The InChIKey is GOZUADNNHQFCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O/c1-3-15-6-7-18-16(13-15)17(14-20-18)19(23)5-4-8-22-11-9-21(2)10-12-22/h1,6-7,13-14,20H,4-5,8-12H2,2H3.
What are the key properties of 1-(5-ethynyl-1H-indol-3-yl)-4-(4-methylpiperazin-1-yl)butan-1-one?
1-(5-ethynyl-1H-indol-3-yl)-4-(4-methylpiperazin-1-yl)butan-1-one has a molecular weight of 309.41 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethynyl-1H-indol-3-yl)-4-(4-methylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 145151314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).