tert-butyl 4-[6-[5-[(3,5-dichlorophenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]indol-1-yl]pyrazin-2-yl]piperazine-1-carboxylate

C33H38Cl2N6O6S — CID 59277456

About tert-butyl 4-[6-[5-[(3,5-dichlorophenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]indol-1-yl]pyrazin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[6-[5-[(3,5-dichlorophenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]indol-1-yl]pyrazin-2-yl]piperazine-1-carboxylate (PubChem CID 59277456) has the molecular formula C33H38Cl2N6O6S and a molecular weight of 717.68 g/mol. Its IUPAC name is tert-butyl 4-[6-[5-[(3,5-dichlorophenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]indol-1-yl]pyrazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[5-[(3,5-dichlorophenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]indol-1-yl]pyrazin-2-yl]piperazine-1-carboxylate
• PubChem CID: 59277456
• Molecular Formula: C33H38Cl2N6O6S
• Molecular Weight: 717.68 g/mol
• Exact Mass: 716.20
• IUPAC Name: tert-butyl 4-[6-[5-[(3,5-dichlorophenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]indol-1-yl]pyrazin-2-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)CN(c1ccc2c(ccn2-c2cncc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C33H38Cl2N6O6S/c1-32(2,3)46-30(42)21-41(48(44,45)26-17-23(34)16-24(35)18-26)25-7-8-27-22(15-25)9-10-40(27)29-20-36-19-28(37-29)38-11-13-39(14-12-38)31(43)47-33(4,5)6/h7-10,15-20H,11-14,21H2,1-6H3
• InChIKey: OXBKDXJIVZILKH-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 127.17 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.68
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[5-[(3,5-dichlorophenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]indol-1-yl]pyrazin-2-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-[5-[(3,5-dichlorophenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]indol-1-yl]pyrazin-2-yl]piperazine-1-carboxylate (CID 59277456) is tert-butyl 4-[6-[5-[(3,5-dichlorophenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]indol-1-yl]pyrazin-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-[5-[(3,5-dichlorophenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]indol-1-yl]pyrazin-2-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-[5-[(3,5-dichlorophenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]indol-1-yl]pyrazin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)CN(c1ccc2c(ccn2-c2cncc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.

What is the InChIKey of tert-butyl 4-[6-[5-[(3,5-dichlorophenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]indol-1-yl]pyrazin-2-yl]piperazine-1-carboxylate?

The InChIKey is OXBKDXJIVZILKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38Cl2N6O6S/c1-32(2,3)46-30(42)21-41(48(44,45)26-17-23(34)16-24(35)18-26)25-7-8-27-22(15-25)9-10-40(27)29-20-36-19-28(37-29)38-11-13-39(14-12-38)31(43)47-33(4,5)6/h7-10,15-20H,11-14,21H2,1-6H3.

What are the key properties of tert-butyl 4-[6-[5-[(3,5-dichlorophenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]indol-1-yl]pyrazin-2-yl]piperazine-1-carboxylate?

tert-butyl 4-[6-[5-[(3,5-dichlorophenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]indol-1-yl]pyrazin-2-yl]piperazine-1-carboxylate has a molecular weight of 717.68 g/mol, XLogP of 6.32, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[5-[(3,5-dichlorophenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]indol-1-yl]pyrazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 59277456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).