1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

C31H29N5O3S — CID 135560778

IUPAC1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCCOc1ccc(-n2c(SC(C)C(=O)c3ccc4c(c3)CCN4C(C)=O)nnc2-c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C31H29N5O3S/c1-4-39-24-12-10-23(11-13-24)36-30(26-18-32-27-8-6-5-7-25(26)27)33-34-31(36)40-19(2)29(38)22-9-14-28-21(17-22)15-16-35(28)20(3)37/h5-14,17-19,32H,4,15-16H2,1-3H3
InChIKeyRSQYLRXLBWYETA-UHFFFAOYSA-N
MW551.67 g/mol
LogP6.09
Rot. Bonds8

About 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 135560778) has the molecular formula C31H29N5O3S and a molecular weight of 551.67 g/mol. Its IUPAC name is 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID135560778
Molecular FormulaC31H29N5O3S
Molecular Weight551.67 g/mol
Exact Mass551.20
IUPAC Name1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCCOc1ccc(-n2c(SC(C)C(=O)c3ccc4c(c3)CCN4C(C)=O)nnc2-c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C31H29N5O3S/c1-4-39-24-12-10-23(11-13-24)36-30(26-18-32-27-8-6-5-7-25(26)27)33-34-31(36)40-19(2)29(38)22-9-14-28-21(17-22)15-16-35(28)20(3)37/h5-14,17-19,32H,4,15-16H2,1-3H3
InChIKeyRSQYLRXLBWYETA-UHFFFAOYSA-N
XLogP6.09
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.67
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 24527271
ethyl (2S)-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 136803232
ethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 4172915
methyl (2S)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 135890493
ethyl (2R)-2-[[5-(1H-indol-3-yl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 135893334
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 24527933
2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 135893405
N-[4-[2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide
CID 135579935
ethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate
CID 4137759
methyl (2S)-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 135737324
2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 2345569
N-[4-[(2S)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]butanamide
CID 136911758

Frequently Asked Questions

What is the IUPAC name of 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 135560778) is 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is CCOc1ccc(-n2c(SC(C)C(=O)c3ccc4c(c3)CCN4C(C)=O)nnc2-c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is RSQYLRXLBWYETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O3S/c1-4-39-24-12-10-23(11-13-24)36-30(26-18-32-27-8-6-5-7-25(26)27)33-34-31(36)40-19(2)29(38)22-9-14-28-21(17-22)15-16-35(28)20(3)37/h5-14,17-19,32H,4,15-16H2,1-3H3.
What are the key properties of 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 551.67 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 135560778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).