propan-2-yl (3S)-4-acetyl-3-methyl-7-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-2,3-dihydroquinoxaline-1-carboxylate

C24H29N3O5S — CID 118317776

IUPACpropan-2-yl (3S)-4-acetyl-3-methyl-7-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3ccc4c(c3)CCN4S(C)(=O)=O)cc2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C24H29N3O5S/c1-15(2)32-24(29)25-14-16(3)27(17(4)28)22-9-7-19(13-23(22)25)18-6-8-21-20(12-18)10-11-26(21)33(5,30)31/h6-9,12-13,15-16H,10-11,14H2,1-5H3/t16-/m0/s1
InChIKeyXPMNWLLUZOPNQE-INIZCTEOSA-N
MW471.58 g/mol
LogP3.78
Rot. Bonds3

About propan-2-yl (3S)-4-acetyl-3-methyl-7-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-2,3-dihydroquinoxaline-1-carboxylate

propan-2-yl (3S)-4-acetyl-3-methyl-7-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118317776) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is propan-2-yl (3S)-4-acetyl-3-methyl-7-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3S)-4-acetyl-3-methyl-7-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118317776
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC Namepropan-2-yl (3S)-4-acetyl-3-methyl-7-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3ccc4c(c3)CCN4S(C)(=O)=O)cc2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C24H29N3O5S/c1-15(2)32-24(29)25-14-16(3)27(17(4)28)22-9-7-19(13-23(22)25)18-6-8-21-20(12-18)10-11-26(21)33(5,30)31/h6-9,12-13,15-16H,10-11,14H2,1-5H3/t16-/m0/s1
InChIKeyXPMNWLLUZOPNQE-INIZCTEOSA-N
XLogP3.78
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-4-acetyl-3-methyl-7-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of propan-2-yl (3S)-4-acetyl-3-methyl-7-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-2,3-dihydroquinoxaline-1-carboxylate (CID 118317776) is propan-2-yl (3S)-4-acetyl-3-methyl-7-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for propan-2-yl (3S)-4-acetyl-3-methyl-7-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for propan-2-yl (3S)-4-acetyl-3-methyl-7-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N1c2ccc(-c3ccc4c(c3)CCN4S(C)(=O)=O)cc2N(C(=O)OC(C)C)C[C@@H]1C.
What is the InChIKey of propan-2-yl (3S)-4-acetyl-3-methyl-7-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is XPMNWLLUZOPNQE-INIZCTEOSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-15(2)32-24(29)25-14-16(3)27(17(4)28)22-9-7-19(13-23(22)25)18-6-8-21-20(12-18)10-11-26(21)33(5,30)31/h6-9,12-13,15-16H,10-11,14H2,1-5H3/t16-/m0/s1.
What are the key properties of propan-2-yl (3S)-4-acetyl-3-methyl-7-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-2,3-dihydroquinoxaline-1-carboxylate?
propan-2-yl (3S)-4-acetyl-3-methyl-7-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 471.58 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-4-acetyl-3-methyl-7-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118317776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).