1-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one

C23H29N3O3S — CID 20851693

IUPAC1-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one
SMILESCCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cc(C)ccc4C)CC3)ccc21
InChIInChI=1S/C23H29N3O3S/c1-4-23(27)26-10-9-19-16-20(7-8-21(19)26)30(28,29)25-13-11-24(12-14-25)22-15-17(2)5-6-18(22)3/h5-8,15-16H,4,9-14H2,1-3H3
InChIKeyLNBVTEGOXSQPRN-UHFFFAOYSA-N
MW427.57 g/mol
LogP3.11
Rot. Bonds4

About 1-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one

1-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one (PubChem CID 20851693) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 1-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one
PubChem CID20851693
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name1-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one
SMILESCCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cc(C)ccc4C)CC3)ccc21
InChIInChI=1S/C23H29N3O3S/c1-4-23(27)26-10-9-19-16-20(7-8-21(19)26)30(28,29)25-13-11-24(12-14-25)22-15-17(2)5-6-18(22)3/h5-8,15-16H,4,9-14H2,1-3H3
InChIKeyLNBVTEGOXSQPRN-UHFFFAOYSA-N
XLogP3.11
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one?
The IUPAC name of 1-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one (CID 20851693) is 1-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one.
What is the SMILES notation for 1-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one?
The canonical SMILES for 1-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one is CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cc(C)ccc4C)CC3)ccc21.
What is the InChIKey of 1-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one?
The InChIKey is LNBVTEGOXSQPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-4-23(27)26-10-9-19-16-20(7-8-21(19)26)30(28,29)25-13-11-24(12-14-25)22-15-17(2)5-6-18(22)3/h5-8,15-16H,4,9-14H2,1-3H3.
What are the key properties of 1-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one?
1-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one has a molecular weight of 427.57 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one is sourced from PubChem (CID 20851693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).