(2S)-1-(1H-indol-3-yl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

C24H25N5OS — CID 40798431

IUPAC(2S)-1-(1H-indol-3-yl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESC[C@H](Sc1nnc(CN2CCCC2)n1-c1ccccc1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C24H25N5OS/c1-17(23(30)20-15-25-21-12-6-5-11-19(20)21)31-24-27-26-22(16-28-13-7-8-14-28)29(24)18-9-3-2-4-10-18/h2-6,9-12,15,17,25H,7-8,13-14,16H2,1H3/t17-/m0/s1
InChIKeyWHGIUWWMRDYCBB-KRWDZBQOSA-N
MW431.57 g/mol
LogP4.71
Rot. Bonds7

About (2S)-1-(1H-indol-3-yl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

(2S)-1-(1H-indol-3-yl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 40798431) has the molecular formula C24H25N5OS and a molecular weight of 431.57 g/mol. Its IUPAC name is (2S)-1-(1H-indol-3-yl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(1H-indol-3-yl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID40798431
Molecular FormulaC24H25N5OS
Molecular Weight431.57 g/mol
Exact Mass431.18
IUPAC Name(2S)-1-(1H-indol-3-yl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESC[C@H](Sc1nnc(CN2CCCC2)n1-c1ccccc1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C24H25N5OS/c1-17(23(30)20-15-25-21-12-6-5-11-19(20)21)31-24-27-26-22(16-28-13-7-8-14-28)29(24)18-9-3-2-4-10-18/h2-6,9-12,15,17,25H,7-8,13-14,16H2,1H3/t17-/m0/s1
InChIKeyWHGIUWWMRDYCBB-KRWDZBQOSA-N
XLogP4.71
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide
CID 112777437
(2R)-1-(1H-indol-3-yl)-2-[[4-(4-methoxyphenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 40795644
(2S)-1-(2,3-dihydroindol-1-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 29384568
(2R)-N-[(4-methoxyphenyl)methyl]-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40799659
(2R)-N-(5-chloro-2-pyridinyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40797211
(2R)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 30826050
(2S)-1-[(2R)-2-ethylpiperidin-1-yl]-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 41084119
1-(1H-indol-3-yl)-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 24591605
(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 8723559
(2R)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide
CID 40798231
(2S)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 40530026
(2R)-1-(1H-indol-3-yl)-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 27753702

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1H-indol-3-yl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of (2S)-1-(1H-indol-3-yl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 40798431) is (2S)-1-(1H-indol-3-yl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-(1H-indol-3-yl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-(1H-indol-3-yl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is C[C@H](Sc1nnc(CN2CCCC2)n1-c1ccccc1)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of (2S)-1-(1H-indol-3-yl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is WHGIUWWMRDYCBB-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H25N5OS/c1-17(23(30)20-15-25-21-12-6-5-11-19(20)21)31-24-27-26-22(16-28-13-7-8-14-28)29(24)18-9-3-2-4-10-18/h2-6,9-12,15,17,25H,7-8,13-14,16H2,1H3/t17-/m0/s1.
What are the key properties of (2S)-1-(1H-indol-3-yl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
(2S)-1-(1H-indol-3-yl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 431.57 g/mol, XLogP of 4.71, 7 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-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 40798431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).