acetic acid;[5-chloro-1-(3,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate

C37H46ClN5O12S — CID 160764427

About acetic acid;[5-chloro-1-(3,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate

acetic acid;[5-chloro-1-(3,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate (PubChem CID 160764427) has the molecular formula C37H46ClN5O12S and a molecular weight of 820.32 g/mol. Its IUPAC name is acetic acid;[5-chloro-1-(3,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: acetic acid;[5-chloro-1-(3,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
• PubChem CID: 160764427
• Molecular Formula: C37H46ClN5O12S
• Molecular Weight: 820.32 g/mol
• Exact Mass: 819.26
• IUPAC Name: acetic acid;[5-chloro-1-(3,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
• SMILES: CC(=O)O.CC(=O)O.COc1ccc(S(=O)(=O)N2C(=O)C(OC(=O)N3CCN(C4CCN(C)CC4)CC3)(c3cccnc3OC)c3cc(Cl)ccc32)cc1OC
• InChI: InChI=1S/C33H38ClN5O8S.2C2H4O2/c1-36-14-11-23(12-15-36)37-16-18-38(19-17-37)32(41)47-33(25-6-5-13-35-30(25)46-4)26-20-22(34)7-9-27(26)39(31(33)40)48(42,43)24-8-10-28(44-2)29(21-24)45-3;2*1-2(3)4/h5-10,13,20-21,23H,11-12,14-19H2,1-4H3;2*1H3,(H,3,4)
• InChIKey: RYMNGJYPSXRMKQ-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 205.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.32
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of acetic acid;[5-chloro-1-(3,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate?

The IUPAC name of acetic acid;[5-chloro-1-(3,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate (CID 160764427) is acetic acid;[5-chloro-1-(3,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate.

What is the SMILES notation for acetic acid;[5-chloro-1-(3,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate?

The canonical SMILES for acetic acid;[5-chloro-1-(3,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate is CC(=O)O.CC(=O)O.COc1ccc(S(=O)(=O)N2C(=O)C(OC(=O)N3CCN(C4CCN(C)CC4)CC3)(c3cccnc3OC)c3cc(Cl)ccc32)cc1OC.

What is the InChIKey of acetic acid;[5-chloro-1-(3,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate?

The InChIKey is RYMNGJYPSXRMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN5O8S.2C2H4O2/c1-36-14-11-23(12-15-36)37-16-18-38(19-17-37)32(41)47-33(25-6-5-13-35-30(25)46-4)26-20-22(34)7-9-27(26)39(31(33)40)48(42,43)24-8-10-28(44-2)29(21-24)45-3;2*1-2(3)4/h5-10,13,20-21,23H,11-12,14-19H2,1-4H3;2*1H3,(H,3,4).

What are the key properties of acetic acid;[5-chloro-1-(3,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate?

acetic acid;[5-chloro-1-(3,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate has a molecular weight of 820.32 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;[5-chloro-1-(3,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 160764427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).