5-chloro-3-[1-[[1-[2-(4-ethyl-N-sulfinoanilino)ethyl]piperidin-4-yl]methyl]triazol-4-yl]-2-(2-methylpropoxycarbonyl)-1H-indole

C31H39ClN6O4S — CID 175393754

About 5-chloro-3-[1-[[1-[2-(4-ethyl-N-sulfinoanilino)ethyl]piperidin-4-yl]methyl]triazol-4-yl]-2-(2-methylpropoxycarbonyl)-1H-indole

5-chloro-3-[1-[[1-[2-(4-ethyl-N-sulfinoanilino)ethyl]piperidin-4-yl]methyl]triazol-4-yl]-2-(2-methylpropoxycarbonyl)-1H-indole (PubChem CID 175393754) has the molecular formula C31H39ClN6O4S and a molecular weight of 627.21 g/mol. Its IUPAC name is 5-chloro-3-[1-[[1-[2-(4-ethyl-N-sulfinoanilino)ethyl]piperidin-4-yl]methyl]triazol-4-yl]-2-(2-methylpropoxycarbonyl)-1H-indole.

Molecular Properties

• Compound Name: 5-chloro-3-[1-[[1-[2-(4-ethyl-N-sulfinoanilino)ethyl]piperidin-4-yl]methyl]triazol-4-yl]-2-(2-methylpropoxycarbonyl)-1H-indole
• PubChem CID: 175393754
• Molecular Formula: C31H39ClN6O4S
• Molecular Weight: 627.21 g/mol
• Exact Mass: 626.24
• IUPAC Name: 5-chloro-3-[1-[[1-[2-(4-ethyl-N-sulfinoanilino)ethyl]piperidin-4-yl]methyl]triazol-4-yl]-2-(2-methylpropoxycarbonyl)-1H-indole
• SMILES: CCc1ccc(N(CCN2CCC(Cn3cc(-c4c(C(=O)OCC(C)C)[nH]c5ccc(Cl)cc45)nn3)CC2)S(=O)O)cc1
• InChI: InChI=1S/C31H39ClN6O4S/c1-4-22-5-8-25(9-6-22)38(43(40)41)16-15-36-13-11-23(12-14-36)18-37-19-28(34-35-37)29-26-17-24(32)7-10-27(26)33-30(29)31(39)42-20-21(2)3/h5-10,17,19,21,23,33H,4,11-16,18,20H2,1-3H3,(H,40,41)
• InChIKey: NGXHRZSTFFMJEV-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 116.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.21
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[1-[[1-[2-(4-ethyl-N-sulfinoanilino)ethyl]piperidin-4-yl]methyl]triazol-4-yl]-2-(2-methylpropoxycarbonyl)-1H-indole?

The IUPAC name of 5-chloro-3-[1-[[1-[2-(4-ethyl-N-sulfinoanilino)ethyl]piperidin-4-yl]methyl]triazol-4-yl]-2-(2-methylpropoxycarbonyl)-1H-indole (CID 175393754) is 5-chloro-3-[1-[[1-[2-(4-ethyl-N-sulfinoanilino)ethyl]piperidin-4-yl]methyl]triazol-4-yl]-2-(2-methylpropoxycarbonyl)-1H-indole.

What is the SMILES notation for 5-chloro-3-[1-[[1-[2-(4-ethyl-N-sulfinoanilino)ethyl]piperidin-4-yl]methyl]triazol-4-yl]-2-(2-methylpropoxycarbonyl)-1H-indole?

The canonical SMILES for 5-chloro-3-[1-[[1-[2-(4-ethyl-N-sulfinoanilino)ethyl]piperidin-4-yl]methyl]triazol-4-yl]-2-(2-methylpropoxycarbonyl)-1H-indole is CCc1ccc(N(CCN2CCC(Cn3cc(-c4c(C(=O)OCC(C)C)[nH]c5ccc(Cl)cc45)nn3)CC2)S(=O)O)cc1.

What is the InChIKey of 5-chloro-3-[1-[[1-[2-(4-ethyl-N-sulfinoanilino)ethyl]piperidin-4-yl]methyl]triazol-4-yl]-2-(2-methylpropoxycarbonyl)-1H-indole?

The InChIKey is NGXHRZSTFFMJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN6O4S/c1-4-22-5-8-25(9-6-22)38(43(40)41)16-15-36-13-11-23(12-14-36)18-37-19-28(34-35-37)29-26-17-24(32)7-10-27(26)33-30(29)31(39)42-20-21(2)3/h5-10,17,19,21,23,33H,4,11-16,18,20H2,1-3H3,(H,40,41).

What are the key properties of 5-chloro-3-[1-[[1-[2-(4-ethyl-N-sulfinoanilino)ethyl]piperidin-4-yl]methyl]triazol-4-yl]-2-(2-methylpropoxycarbonyl)-1H-indole?

5-chloro-3-[1-[[1-[2-(4-ethyl-N-sulfinoanilino)ethyl]piperidin-4-yl]methyl]triazol-4-yl]-2-(2-methylpropoxycarbonyl)-1H-indole has a molecular weight of 627.21 g/mol, XLogP of 5.81, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[1-[[1-[2-(4-ethyl-N-sulfinoanilino)ethyl]piperidin-4-yl]methyl]triazol-4-yl]-2-(2-methylpropoxycarbonyl)-1H-indole is sourced from PubChem (CID 175393754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).