(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

C26H31N5O2S — CID 41023863

About (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

(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 (PubChem CID 41023863) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 41023863
• Molecular Formula: C26H31N5O2S
• Molecular Weight: 477.63 g/mol
• Exact Mass: 477.22
• IUPAC Name: (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
• SMILES: CC[C@H](c1nnc(S[C@H](C)C(=O)c2c(C)[nH]c3ccccc23)n1-c1ccc(OC)cc1)N(C)C
• InChI: InChI=1S/C26H31N5O2S/c1-7-22(30(4)5)25-28-29-26(31(25)18-12-14-19(33-6)15-13-18)34-17(3)24(32)23-16(2)27-21-11-9-8-10-20(21)23/h8-15,17,22,27H,7H2,1-6H3/t17-,22-/m1/s1
• InChIKey: IVPRRDYSEMNELQ-VGOFRKELSA-N
• XLogP: 5.44
• TPSA: 76.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.63
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC[C@H](c1nnc(S[C@H](C)C(=O)c2c(C)[nH]c3ccccc23)n1-c1ccc(OC)cc1)N(C)C.

What is the InChIKey of (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?

The InChIKey is IVPRRDYSEMNELQ-VGOFRKELSA-N. The full InChI is InChI=1S/C26H31N5O2S/c1-7-22(30(4)5)25-28-29-26(31(25)18-12-14-19(33-6)15-13-18)34-17(3)24(32)23-16(2)27-21-11-9-8-10-20(21)23/h8-15,17,22,27H,7H2,1-6H3/t17-,22-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 477.63 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 41023863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).