(2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one

C21H26N4OS — CID 7416920

IUPAC(2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
SMILESCc1[nH]c2ccccc2c1C(=O)[C@H](C)Sc1nnc(C)n1C1CCCCC1
InChIInChI=1S/C21H26N4OS/c1-13-19(17-11-7-8-12-18(17)22-13)20(26)14(2)27-21-24-23-15(3)25(21)16-9-5-4-6-10-16/h7-8,11-12,14,16,22H,4-6,9-10H2,1-3H3/t14-/m0/s1
InChIKeyHDTKXVCHSXBVNR-AWEZNQCLSA-N
MW382.53 g/mol
LogP5.24
Rot. Bonds5

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

(2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one (PubChem CID 7416920) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is (2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
PubChem CID7416920
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name(2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
SMILESCc1[nH]c2ccccc2c1C(=O)[C@H](C)Sc1nnc(C)n1C1CCCCC1
InChIInChI=1S/C21H26N4OS/c1-13-19(17-11-7-8-12-18(17)22-13)20(26)14(2)27-21-24-23-15(3)25(21)16-9-5-4-6-10-16/h7-8,11-12,14,16,22H,4-6,9-10H2,1-3H3/t14-/m0/s1
InChIKeyHDTKXVCHSXBVNR-AWEZNQCLSA-N
XLogP5.24
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.53
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?
The IUPAC name of (2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one (CID 7416920) is (2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one.
What is the SMILES notation for (2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?
The canonical SMILES for (2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one is Cc1[nH]c2ccccc2c1C(=O)[C@H](C)Sc1nnc(C)n1C1CCCCC1.
What is the InChIKey of (2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?
The InChIKey is HDTKXVCHSXBVNR-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-13-19(17-11-7-8-12-18(17)22-13)20(26)14(2)27-21-24-23-15(3)25(21)16-9-5-4-6-10-16/h7-8,11-12,14,16,22H,4-6,9-10H2,1-3H3/t14-/m0/s1.
What are the key properties of (2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?
(2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one has a molecular weight of 382.53 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 7416920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).