(2S)-1-(1H-indol-3-yl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one

C20H21N3O4S2 — CID 41103443

IUPAC(2S)-1-(1H-indol-3-yl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one
SMILESC[C@H](Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C20H21N3O4S2/c1-14(20(24)17-13-21-18-5-3-2-4-16(17)18)28-19-7-6-15(12-22-19)29(25,26)23-8-10-27-11-9-23/h2-7,12-14,21H,8-11H2,1H3/t14-/m0/s1
InChIKeyBYFWAHYGBNCDRA-AWEZNQCLSA-N
MW431.54 g/mol
LogP2.95
Rot. Bonds6

About (2S)-1-(1H-indol-3-yl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one

(2S)-1-(1H-indol-3-yl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one (PubChem CID 41103443) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is (2S)-1-(1H-indol-3-yl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(1H-indol-3-yl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one
PubChem CID41103443
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC Name(2S)-1-(1H-indol-3-yl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one
SMILESC[C@H](Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C20H21N3O4S2/c1-14(20(24)17-13-21-18-5-3-2-4-16(17)18)28-19-7-6-15(12-22-19)29(25,26)23-8-10-27-11-9-23/h2-7,12-14,21H,8-11H2,1H3/t14-/m0/s1
InChIKeyBYFWAHYGBNCDRA-AWEZNQCLSA-N
XLogP2.95
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-(1H-indol-3-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propan-1-one
CID 16562463
(2S)-1-(4-fluorophenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one
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[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate
CID 29461538
(2R)-N-benzhydryl-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
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(2S)-1-(2-methyl-1H-indol-3-yl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one
CID 41081379
N-(2,6-difluorophenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 46617051
ethyl (2S)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]propanoate
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(2S)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide
CID 41361926
4-[[6-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-3-pyridinyl]sulfonyl]morpholine
CID 7774902
2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 7774852
1-(1H-indol-3-yl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropan-1-one
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(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 (2S)-1-(1H-indol-3-yl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one?
The IUPAC name of (2S)-1-(1H-indol-3-yl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one (CID 41103443) is (2S)-1-(1H-indol-3-yl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-(1H-indol-3-yl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-(1H-indol-3-yl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one is C[C@H](Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of (2S)-1-(1H-indol-3-yl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one?
The InChIKey is BYFWAHYGBNCDRA-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c1-14(20(24)17-13-21-18-5-3-2-4-16(17)18)28-19-7-6-15(12-22-19)29(25,26)23-8-10-27-11-9-23/h2-7,12-14,21H,8-11H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-1-(1H-indol-3-yl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one?
(2S)-1-(1H-indol-3-yl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one has a molecular weight of 431.54 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1H-indol-3-yl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one is sourced from PubChem (CID 41103443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).