(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

C27H31N5O2S — CID 40795644

IUPAC(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
SMILESCOc1ccc(-n2c(S[C@H](C)C(=O)c3c[nH]c4ccccc34)nnc2[C@H](C)N2CCCCC2)cc1
InChIInChI=1S/C27H31N5O2S/c1-18(31-15-7-4-8-16-31)26-29-30-27(32(26)20-11-13-21(34-3)14-12-20)35-19(2)25(33)23-17-28-24-10-6-5-9-22(23)24/h5-6,9-14,17-19,28H,4,7-8,15-16H2,1-3H3/t18-,19+/m0/s1
InChIKeyWLKUTJXIGSRYSL-RBUKOAKNSA-N
MW489.65 g/mol
LogP5.67
Rot. Bonds8

About (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

(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 (PubChem CID 40795644) has the molecular formula C27H31N5O2S and a molecular weight of 489.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40795644
Molecular FormulaC27H31N5O2S
Molecular Weight489.65 g/mol
Exact Mass489.22
IUPAC Name(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
SMILESCOc1ccc(-n2c(S[C@H](C)C(=O)c3c[nH]c4ccccc34)nnc2[C@H](C)N2CCCCC2)cc1
InChIInChI=1S/C27H31N5O2S/c1-18(31-15-7-4-8-16-31)26-29-30-27(32(26)20-11-13-21(34-3)14-12-20)35-19(2)25(33)23-17-28-24-10-6-5-9-22(23)24/h5-6,9-14,17-19,28H,4,7-8,15-16H2,1-3H3/t18-,19+/m0/s1
InChIKeyWLKUTJXIGSRYSL-RBUKOAKNSA-N
XLogP5.67
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.65
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(2S)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 9457856
N-carbamoyl-2-[[4-(4-methoxyphenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7488607
(2S)-2-[[5-[(1R)-1-(dimethylamino)propyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 41023859
(2R)-2-[[5-[(1R)-1-(dimethylamino)propyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 41023863
(2R)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 25398594
N-[2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carboxamide
CID 40862877
(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 8723559
(2R)-1-(1H-indol-3-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7800747
ethyl (2R)-2-[[5-(1H-indol-3-yl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 135893334
2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide
CID 43041034
(2R)-2-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 40679633

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(-n2c(S[C@H](C)C(=O)c3c[nH]c4ccccc34)nnc2[C@H](C)N2CCCCC2)cc1.
What is the InChIKey of (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?
The InChIKey is WLKUTJXIGSRYSL-RBUKOAKNSA-N. The full InChI is InChI=1S/C27H31N5O2S/c1-18(31-15-7-4-8-16-31)26-29-30-27(32(26)20-11-13-21(34-3)14-12-20)35-19(2)25(33)23-17-28-24-10-6-5-9-22(23)24/h5-6,9-14,17-19,28H,4,7-8,15-16H2,1-3H3/t18-,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 489.65 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 40795644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).