tert-butyl 4-[2-[5-[(3,5-dichlorophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]-2,3-dihydroindol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate

C31H36Cl2N6O6S — CID 59276834

About tert-butyl 4-[2-[5-[(3,5-dichlorophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]-2,3-dihydroindol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[2-[5-[(3,5-dichlorophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]-2,3-dihydroindol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 59276834) has the molecular formula C31H36Cl2N6O6S and a molecular weight of 691.64 g/mol. Its IUPAC name is tert-butyl 4-[2-[5-[(3,5-dichlorophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]-2,3-dihydroindol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[5-[(3,5-dichlorophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]-2,3-dihydroindol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 59276834
• Molecular Formula: C31H36Cl2N6O6S
• Molecular Weight: 691.64 g/mol
• Exact Mass: 690.18
• IUPAC Name: tert-butyl 4-[2-[5-[(3,5-dichlorophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]-2,3-dihydroindol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: CCOC(=O)CN(c1ccc2c(c1)CCN2c1nccc(N2CCN(C(=O)OC(C)(C)C)CC2)n1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C31H36Cl2N6O6S/c1-5-44-28(40)20-39(46(42,43)25-18-22(32)17-23(33)19-25)24-6-7-26-21(16-24)9-11-38(26)29-34-10-8-27(35-29)36-12-14-37(15-13-36)30(41)45-31(2,3)4/h6-8,10,16-19H,5,9,11-15,20H2,1-4H3
• InChIKey: IFDFLNNBQNIZFP-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 125.48 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.64
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[5-[(3,5-dichlorophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]-2,3-dihydroindol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[5-[(3,5-dichlorophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]-2,3-dihydroindol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate (CID 59276834) is tert-butyl 4-[2-[5-[(3,5-dichlorophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]-2,3-dihydroindol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[5-[(3,5-dichlorophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]-2,3-dihydroindol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[5-[(3,5-dichlorophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]-2,3-dihydroindol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)CN(c1ccc2c(c1)CCN2c1nccc(N2CCN(C(=O)OC(C)(C)C)CC2)n1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.

What is the InChIKey of tert-butyl 4-[2-[5-[(3,5-dichlorophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]-2,3-dihydroindol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is IFDFLNNBQNIZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36Cl2N6O6S/c1-5-44-28(40)20-39(46(42,43)25-18-22(32)17-23(33)19-25)24-6-7-26-21(16-24)9-11-38(26)29-34-10-8-27(35-29)36-12-14-37(15-13-36)30(41)45-31(2,3)4/h6-8,10,16-19H,5,9,11-15,20H2,1-4H3.

What are the key properties of tert-butyl 4-[2-[5-[(3,5-dichlorophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]-2,3-dihydroindol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[2-[5-[(3,5-dichlorophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]-2,3-dihydroindol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 691.64 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[5-[(3,5-dichlorophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]-2,3-dihydroindol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 59276834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).