1-[4-(1,2-dimethylindole-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one

C21H29N3O2 — CID 110803980

IUPAC1-[4-(1,2-dimethylindole-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESCc1c(C(=O)N2CCN(C(=O)CC(C)(C)C)CC2)c2ccccc2n1C
InChIInChI=1S/C21H29N3O2/c1-15-19(16-8-6-7-9-17(16)22(15)5)20(26)24-12-10-23(11-13-24)18(25)14-21(2,3)4/h6-9H,10-14H2,1-5H3
InChIKeyURGAXJHXJQQEEX-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.21
Rot. Bonds2

About 1-[4-(1,2-dimethylindole-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one

1-[4-(1,2-dimethylindole-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 110803980) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 1-[4-(1,2-dimethylindole-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-(1,2-dimethylindole-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID110803980
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name1-[4-(1,2-dimethylindole-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESCc1c(C(=O)N2CCN(C(=O)CC(C)(C)C)CC2)c2ccccc2n1C
InChIInChI=1S/C21H29N3O2/c1-15-19(16-8-6-7-9-17(16)22(15)5)20(26)24-12-10-23(11-13-24)18(25)14-21(2,3)4/h6-9H,10-14H2,1-5H3
InChIKeyURGAXJHXJQQEEX-UHFFFAOYSA-N
XLogP3.21
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(1,2-dimethylindole-3-carbonyl)piperazine-1-carboxylate
CID 110803299
(1,2-dimethylindol-3-yl)-piperazin-1-ylmethanone
CID 82300062
4-(1,2-dimethylindole-3-carbonyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 110805060
(1,2-dimethylindol-3-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809906
[4-(1,2-dimethylindole-3-carbonyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110815350
[4-(1,2-dimethylindole-3-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 110801875
cyclopentyl-[4-(1,2-dimethylindole-3-carbonyl)piperazin-1-yl]methanone
CID 110801629
1-(1,2-dimethylindol-3-yl)-2-pyrrolidin-1-ylethane-1,2-dione
CID 7087146
3,3-dimethyl-1-[4-[2-(1-methylindol-3-yl)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 110809561
1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110803979
[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(1,2-dimethylindol-3-yl)methanone
CID 124996348
2-(1,2-dimethylindol-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 110804596

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,2-dimethylindole-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-(1,2-dimethylindole-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one (CID 110803980) is 1-[4-(1,2-dimethylindole-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-(1,2-dimethylindole-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-(1,2-dimethylindole-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one is Cc1c(C(=O)N2CCN(C(=O)CC(C)(C)C)CC2)c2ccccc2n1C.
What is the InChIKey of 1-[4-(1,2-dimethylindole-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is URGAXJHXJQQEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-15-19(16-8-6-7-9-17(16)22(15)5)20(26)24-12-10-23(11-13-24)18(25)14-21(2,3)4/h6-9H,10-14H2,1-5H3.
What are the key properties of 1-[4-(1,2-dimethylindole-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one?
1-[4-(1,2-dimethylindole-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 355.48 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,2-dimethylindole-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 110803980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).