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

C26H29N5O2S — CID 24527933

IUPAC1-(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
SMILESCC(=O)N1CCc2cc(C(=O)C(C)Sc3nnc(N4CCCC4)n3-c3ccc(C)cc3)ccc21
InChIInChI=1S/C26H29N5O2S/c1-17-6-9-22(10-7-17)31-25(29-13-4-5-14-29)27-28-26(31)34-18(2)24(33)21-8-11-23-20(16-21)12-15-30(23)19(3)32/h6-11,16,18H,4-5,12-15H2,1-3H3
InChIKeyIOQQXIRSBPVIFR-UHFFFAOYSA-N
MW475.62 g/mol
LogP4.45
Rot. Bonds6

About 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

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 (PubChem CID 24527933) has the molecular formula C26H29N5O2S and a molecular weight of 475.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID24527933
Molecular FormulaC26H29N5O2S
Molecular Weight475.62 g/mol
Exact Mass475.20
IUPAC Name1-(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
SMILESCC(=O)N1CCc2cc(C(=O)C(C)Sc3nnc(N4CCCC4)n3-c3ccc(C)cc3)ccc21
InChIInChI=1S/C26H29N5O2S/c1-17-6-9-22(10-7-17)31-25(29-13-4-5-14-29)27-28-26(31)34-18(2)24(33)21-8-11-23-20(16-21)12-15-30(23)19(3)32/h6-11,16,18H,4-5,12-15H2,1-3H3
InChIKeyIOQQXIRSBPVIFR-UHFFFAOYSA-N
XLogP4.45
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 54.45
H-Bond Donors ≤ 50
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
1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
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(2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 40798460
(2R)-N-carbamoyl-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40669067
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CID 27349057
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
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CID 51113371
N-(2,5-difluorophenyl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCc2cc(C(=O)C(C)Sc3nnc(N4CCCC4)n3-c3ccc(C)cc3)ccc21.
What is the InChIKey of 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?
The InChIKey is IOQQXIRSBPVIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S/c1-17-6-9-22(10-7-17)31-25(29-13-4-5-14-29)27-28-26(31)34-18(2)24(33)21-8-11-23-20(16-21)12-15-30(23)19(3)32/h6-11,16,18H,4-5,12-15H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 475.62 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 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-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 24527933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).