1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one

C19H25N3O2 — CID 110803979

IUPAC1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C19H25N3O2/c1-19(2,3)12-17(23)21-8-10-22(11-9-21)18(24)15-13-20-16-7-5-4-6-14(15)16/h4-7,13,20H,8-12H2,1-3H3
InChIKeyMXACNGKIAULISB-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.89
Rot. Bonds2

About 1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one

1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 110803979) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID110803979
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C19H25N3O2/c1-19(2,3)12-17(23)21-8-10-22(11-9-21)18(24)15-13-20-16-7-5-4-6-14(15)16/h4-7,13,20H,8-12H2,1-3H3
InChIKeyMXACNGKIAULISB-UHFFFAOYSA-N
XLogP2.89
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

8-hydroxy-1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]octane-1,7-dione
CID 58509565
5-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-5-oxopentanoic acid
CID 29132484
1-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]pentan-1-one
CID 49206011
1H-indol-3-yl-(4-propylsulfonylpiperazin-1-yl)methanone
CID 110804849
1H-indol-3-yl(morpholin-4-yl)methanone
CID 1481812
1H-indol-3-yl-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 86188477
1-[4-[1-(1H-indole-3-carbonyl)azetidine-3-carbonyl]piperazin-1-yl]ethanone
CID 90511875
cyclopentyl-[4-(1H-indole-3-carbonyl)piperazin-1-yl]methanone
CID 110801628
3,3-dimethyl-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]butan-1-one
CID 110803998
(4-ethyl-3-methylpiperazin-1-yl)-(1H-indol-3-yl)methanone
CID 63605636
(3,3-dimethylpyrrolidin-1-yl)-(1H-indol-3-yl)methanone
CID 79036861
(4,4-dimethylazepan-1-yl)-(1H-indol-3-yl)methanone
CID 65281682

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one (CID 110803979) is 1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is MXACNGKIAULISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-19(2,3)12-17(23)21-8-10-22(11-9-21)18(24)15-13-20-16-7-5-4-6-14(15)16/h4-7,13,20H,8-12H2,1-3H3.
What are the key properties of 1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one?
1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 327.43 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 110803979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).