1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one

C23H27N3O3S — CID 4807378

IUPAC1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3c[nH]c4ccccc34)CC2)c(C)c1
InChIInChI=1S/C23H27N3O3S/c1-17-7-9-22(18(2)15-17)30(28,29)26-13-11-25(12-14-26)23(27)10-8-19-16-24-21-6-4-3-5-20(19)21/h3-7,9,15-16,24H,8,10-14H2,1-2H3
InChIKeyKMHGRSGWEOPIGI-UHFFFAOYSA-N
MW425.55 g/mol
LogP3.25
Rot. Bonds5

About 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one

1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one (PubChem CID 4807378) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
PubChem CID4807378
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3c[nH]c4ccccc34)CC2)c(C)c1
InChIInChI=1S/C23H27N3O3S/c1-17-7-9-22(18(2)15-17)30(28,29)26-13-11-25(12-14-26)23(27)10-8-19-16-24-21-6-4-3-5-20(19)21/h3-7,9,15-16,24H,8,10-14H2,1-2H3
InChIKeyKMHGRSGWEOPIGI-UHFFFAOYSA-N
XLogP3.25
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one?
The IUPAC name of 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one (CID 4807378) is 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one.
What is the SMILES notation for 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one?
The canonical SMILES for 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3c[nH]c4ccccc34)CC2)c(C)c1.
What is the InChIKey of 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one?
The InChIKey is KMHGRSGWEOPIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-17-7-9-22(18(2)15-17)30(28,29)26-13-11-25(12-14-26)23(27)10-8-19-16-24-21-6-4-3-5-20(19)21/h3-7,9,15-16,24H,8,10-14H2,1-2H3.
What are the key properties of 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one?
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one has a molecular weight of 425.55 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 4807378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).