3-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one

C22H23N5OS — CID 23790020

IUPAC3-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
SMILESCn1c(SCCC(=O)c2ccccc2)nnc1[C@@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C22H23N5OS/c1-27-21(18(23)13-16-14-24-19-10-6-5-9-17(16)19)25-26-22(27)29-12-11-20(28)15-7-3-2-4-8-15/h2-10,14,18,24H,11-13,23H2,1H3/t18-/m0/s1
InChIKeyAIVQOUVMKLRVIE-SFHVURJKSA-N
MW405.53 g/mol
LogP3.90
Rot. Bonds8

About 3-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one

3-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one (PubChem CID 23790020) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is 3-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
PubChem CID23790020
Molecular FormulaC22H23N5OS
Molecular Weight405.53 g/mol
Exact Mass405.16
IUPAC Name3-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
SMILESCn1c(SCCC(=O)c2ccccc2)nnc1[C@@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C22H23N5OS/c1-27-21(18(23)13-16-14-24-19-10-6-5-9-17(16)19)25-26-22(27)29-12-11-20(28)15-7-3-2-4-8-15/h2-10,14,18,24H,11-13,23H2,1H3/t18-/m0/s1
InChIKeyAIVQOUVMKLRVIE-SFHVURJKSA-N
XLogP3.90
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one with MolForge

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Related Compounds

N-(1H-indol-3-ylmethyl)-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 110605817
(1R)-2-(1H-indol-3-yl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104911668
2-amino-3-(1H-indol-3-yl)propanoic acid;gold
CID 175305655
4-amino-5-(1H-indol-3-yl)pentanoic acid
CID 53414125
methyl 3-(1H-indol-3-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]propanoate
CID 14331853
4-(1H-indol-3-yl)-1-phenylbutan-1-one
CID 101437539
(1R)-1-(4-ethyl-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethanamine
CID 104911671
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-[[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 51521473
2-[[5-[1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide;hydrochloride
CID 73153134
2-(1H-indol-3-yl)-1-[4-[(4-methylphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine
CID 23769880

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one?
The IUPAC name of 3-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one (CID 23790020) is 3-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one.
What is the SMILES notation for 3-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one?
The canonical SMILES for 3-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one is Cn1c(SCCC(=O)c2ccccc2)nnc1[C@@H](N)Cc1c[nH]c2ccccc12.
What is the InChIKey of 3-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one?
The InChIKey is AIVQOUVMKLRVIE-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23N5OS/c1-27-21(18(23)13-16-14-24-19-10-6-5-9-17(16)19)25-26-22(27)29-12-11-20(28)15-7-3-2-4-8-15/h2-10,14,18,24H,11-13,23H2,1H3/t18-/m0/s1.
What are the key properties of 3-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one?
3-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one has a molecular weight of 405.53 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one is sourced from PubChem (CID 23790020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).