1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate;methane

C57H65Cl3N10O8S2 — CID 159527779

About 1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate;methane

1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate;methane (PubChem CID 159527779) has the molecular formula C57H65Cl3N10O8S2 and a molecular weight of 1188.70 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate;methane.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate;methane
• PubChem CID: 159527779
• Molecular Formula: C57H65Cl3N10O8S2
• Molecular Weight: 1188.70 g/mol
• Exact Mass: 1186.35
• IUPAC Name: 1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate;methane
• SMILES: C.CC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)N1CCC(Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)CC1.O=S(=O)(c1ccccc1)n1cc(-c2nc(Cl)ncc2Cl)c2ccccc21
• InChI: InChI=1S/C28H30ClN5O4S.C18H11Cl2N3O2S.C10H20N2O2.CH4/c1-28(2,3)38-27(35)33-15-13-19(14-16-33)31-26-30-17-23(29)25(32-26)22-18-34(24-12-8-7-11-21(22)24)39(36,37)20-9-5-4-6-10-20;19-15-10-21-18(20)22-17(15)14-11-23(16-9-5-4-8-13(14)16)26(24,25)12-6-2-1-3-7-12;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;/h4-12,17-19H,13-16H2,1-3H3,(H,30,31,32);1-11H;8H,4-7,11H2,1-3H3;1H4
• InChIKey: MCPGTARCWKBYFF-UHFFFAOYSA-N
• XLogP: 12.42
• TPSA: 226.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1188.70
LogP ≤ 5	12.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate;methane?

The IUPAC name of 1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate;methane (CID 159527779) is 1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate;methane.

What is the SMILES notation for 1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate;methane?

The canonical SMILES for 1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate;methane is C.CC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)N1CCC(Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)CC1.O=S(=O)(c1ccccc1)n1cc(-c2nc(Cl)ncc2Cl)c2ccccc21.

What is the InChIKey of 1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate;methane?

The InChIKey is MCPGTARCWKBYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O4S.C18H11Cl2N3O2S.C10H20N2O2.CH4/c1-28(2,3)38-27(35)33-15-13-19(14-16-33)31-26-30-17-23(29)25(32-26)22-18-34(24-12-8-7-11-21(22)24)39(36,37)20-9-5-4-6-10-20;19-15-10-21-18(20)22-17(15)14-11-23(16-9-5-4-8-13(14)16)26(24,25)12-6-2-1-3-7-12;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;/h4-12,17-19H,13-16H2,1-3H3,(H,30,31,32);1-11H;8H,4-7,11H2,1-3H3;1H4.

What are the key properties of 1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate;methane?

1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate;methane has a molecular weight of 1188.70 g/mol, XLogP of 12.42, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate;methane is sourced from PubChem (CID 159527779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).