(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

C27H25N5O2S — CID 40798460

IUPAC(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
SMILESCC(=O)N1CCc2cc(C(=O)[C@@H](C)Sc3nnc(-c4cccnc4)n3-c3ccccc3C)ccc21
InChIInChI=1S/C27H25N5O2S/c1-17-7-4-5-9-23(17)32-26(22-8-6-13-28-16-22)29-30-27(32)35-18(2)25(34)21-10-11-24-20(15-21)12-14-31(24)19(3)33/h4-11,13,15-16,18H,12,14H2,1-3H3/t18-/m1/s1
InChIKeyPUQGMKDNMLXVGF-GOSISDBHSA-N
MW483.60 g/mol
LogP4.91
Rot. Bonds6

About (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

(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 (PubChem CID 40798460) has the molecular formula C27H25N5O2S and a molecular weight of 483.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40798460
Molecular FormulaC27H25N5O2S
Molecular Weight483.60 g/mol
Exact Mass483.17
IUPAC Name(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
SMILESCC(=O)N1CCc2cc(C(=O)[C@@H](C)Sc3nnc(-c4cccnc4)n3-c3ccccc3C)ccc21
InChIInChI=1S/C27H25N5O2S/c1-17-7-4-5-9-23(17)32-26(22-8-6-13-28-16-22)29-30-27(32)35-18(2)25(34)21-10-11-24-20(15-21)12-14-31(24)19(3)33/h4-11,13,15-16,18H,12,14H2,1-3H3/t18-/m1/s1
InChIKeyPUQGMKDNMLXVGF-GOSISDBHSA-N
XLogP4.91
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.60
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

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CID 27349057
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CID 51698469

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)N1CCc2cc(C(=O)[C@@H](C)Sc3nnc(-c4cccnc4)n3-c3ccccc3C)ccc21.
What is the InChIKey of (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?
The InChIKey is PUQGMKDNMLXVGF-GOSISDBHSA-N. The full InChI is InChI=1S/C27H25N5O2S/c1-17-7-4-5-9-23(17)32-26(22-8-6-13-28-16-22)29-30-27(32)35-18(2)25(34)21-10-11-24-20(15-21)12-14-31(24)19(3)33/h4-11,13,15-16,18H,12,14H2,1-3H3/t18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 483.60 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 40798460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).