1-(1H-indol-3-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propan-1-one

C21H24N4O3S2 — CID 16562463

IUPAC1-(1H-indol-3-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propan-1-one
SMILESCC(Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C21H24N4O3S2/c1-15(21(26)18-14-22-19-6-4-3-5-17(18)19)29-20-8-7-16(13-23-20)30(27,28)25-11-9-24(2)10-12-25/h3-8,13-15,22H,9-12H2,1-2H3
InChIKeyWXXJWTPZLVCTHR-UHFFFAOYSA-N
MW444.58 g/mol
LogP2.86
Rot. Bonds6

About 1-(1H-indol-3-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propan-1-one

1-(1H-indol-3-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propan-1-one (PubChem CID 16562463) has the molecular formula C21H24N4O3S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propan-1-one
PubChem CID16562463
Molecular FormulaC21H24N4O3S2
Molecular Weight444.58 g/mol
Exact Mass444.13
IUPAC Name1-(1H-indol-3-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propan-1-one
SMILESCC(Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C21H24N4O3S2/c1-15(21(26)18-14-22-19-6-4-3-5-17(18)19)29-20-8-7-16(13-23-20)30(27,28)25-11-9-24(2)10-12-25/h3-8,13-15,22H,9-12H2,1-2H3
InChIKeyWXXJWTPZLVCTHR-UHFFFAOYSA-N
XLogP2.86
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(1H-indol-3-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propan-1-one with MolForge

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Related Compounds

(2S)-1-(1H-indol-3-yl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one
CID 41103443
(2S)-1-(2-methyl-1H-indol-3-yl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one
CID 41081379
1-(azepan-1-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propan-1-one
CID 22109709
N-carbamoyl-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide
CID 43031074
(2S)-N-cyclopentyl-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide
CID 7778984
1-[[6-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-3-pyridinyl]sulfonyl]-4-methylpiperazine
CID 25409396
(2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide
CID 25408598
4-[(2R)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 27965568
(2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 41088397
2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 46614830
(2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 25393963
(2R)-N-methyl-N-phenyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propan-1-one?
The IUPAC name of 1-(1H-indol-3-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propan-1-one (CID 16562463) is 1-(1H-indol-3-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propan-1-one.
What is the SMILES notation for 1-(1H-indol-3-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propan-1-one?
The canonical SMILES for 1-(1H-indol-3-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propan-1-one is CC(Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of 1-(1H-indol-3-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propan-1-one?
The InChIKey is WXXJWTPZLVCTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S2/c1-15(21(26)18-14-22-19-6-4-3-5-17(18)19)29-20-8-7-16(13-23-20)30(27,28)25-11-9-24(2)10-12-25/h3-8,13-15,22H,9-12H2,1-2H3.
What are the key properties of 1-(1H-indol-3-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propan-1-one?
1-(1H-indol-3-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propan-1-one has a molecular weight of 444.58 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propan-1-one is sourced from PubChem (CID 16562463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).