tert-butyl 4-[2-[bis(methylsulfonyl)amino]-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate

C27H42N4O6S2 — CID 58617726

About tert-butyl 4-[2-[bis(methylsulfonyl)amino]-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[bis(methylsulfonyl)amino]-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate (PubChem CID 58617726) has the molecular formula C27H42N4O6S2 and a molecular weight of 582.79 g/mol. Its IUPAC name is tert-butyl 4-[2-[bis(methylsulfonyl)amino]-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[bis(methylsulfonyl)amino]-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate
• PubChem CID: 58617726
• Molecular Formula: C27H42N4O6S2
• Molecular Weight: 582.79 g/mol
• Exact Mass: 582.25
• IUPAC Name: tert-butyl 4-[2-[bis(methylsulfonyl)amino]-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(C(CN(S(C)(=O)=O)S(C)(=O)=O)N2CCC(c3c[nH]c4ccccc34)CC2)CC1
• InChI: InChI=1S/C27H42N4O6S2/c1-27(2,3)37-26(32)30-16-12-21(13-17-30)25(19-31(38(4,33)34)39(5,35)36)29-14-10-20(11-15-29)23-18-28-24-9-7-6-8-22(23)24/h6-9,18,20-21,25,28H,10-17,19H2,1-5H3
• InChIKey: DIGITKBNPHBXKN-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 120.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.79
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[bis(methylsulfonyl)amino]-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[bis(methylsulfonyl)amino]-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate (CID 58617726) is tert-butyl 4-[2-[bis(methylsulfonyl)amino]-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[bis(methylsulfonyl)amino]-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[bis(methylsulfonyl)amino]-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(CN(S(C)(=O)=O)S(C)(=O)=O)N2CCC(c3c[nH]c4ccccc34)CC2)CC1.

What is the InChIKey of tert-butyl 4-[2-[bis(methylsulfonyl)amino]-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate?

The InChIKey is DIGITKBNPHBXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O6S2/c1-27(2,3)37-26(32)30-16-12-21(13-17-30)25(19-31(38(4,33)34)39(5,35)36)29-14-10-20(11-15-29)23-18-28-24-9-7-6-8-22(23)24/h6-9,18,20-21,25,28H,10-17,19H2,1-5H3.

What are the key properties of tert-butyl 4-[2-[bis(methylsulfonyl)amino]-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate?

tert-butyl 4-[2-[bis(methylsulfonyl)amino]-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 582.79 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[bis(methylsulfonyl)amino]-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 58617726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).