6-chloro-3-[5-(ethylaminomethyl)-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one

C32H33ClN4O6S — CID 67443103

About 6-chloro-3-[5-(ethylaminomethyl)-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one

6-chloro-3-[5-(ethylaminomethyl)-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one (PubChem CID 67443103) has the molecular formula C32H33ClN4O6S and a molecular weight of 637.16 g/mol. Its IUPAC name is 6-chloro-3-[5-(ethylaminomethyl)-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one.

Molecular Properties

• Compound Name: 6-chloro-3-[5-(ethylaminomethyl)-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one
• PubChem CID: 67443103
• Molecular Formula: C32H33ClN4O6S
• Molecular Weight: 637.16 g/mol
• Exact Mass: 636.18
• IUPAC Name: 6-chloro-3-[5-(ethylaminomethyl)-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one
• SMILES: CCNCc1ccc(OC)c(C2(N3CCC[C@H]3c3ncco3)C(=O)N(S(=O)(=O)c3ccc(OC)cc3)c3cc(Cl)ccc32)c1
• InChI: InChI=1S/C32H33ClN4O6S/c1-4-34-20-21-7-14-29(42-3)26(18-21)32(36-16-5-6-27(36)30-35-15-17-43-30)25-13-8-22(33)19-28(25)37(31(32)38)44(39,40)24-11-9-23(41-2)10-12-24/h7-15,17-19,27,34H,4-6,16,20H2,1-3H3/t27-,32?/m0/s1
• InChIKey: VFVYVEFBMSUGML-BSXJZHEVSA-N
• XLogP: 5.27
• TPSA: 114.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.16
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[5-(ethylaminomethyl)-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one?

The IUPAC name of 6-chloro-3-[5-(ethylaminomethyl)-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one (CID 67443103) is 6-chloro-3-[5-(ethylaminomethyl)-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one.

What is the SMILES notation for 6-chloro-3-[5-(ethylaminomethyl)-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one?

The canonical SMILES for 6-chloro-3-[5-(ethylaminomethyl)-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one is CCNCc1ccc(OC)c(C2(N3CCC[C@H]3c3ncco3)C(=O)N(S(=O)(=O)c3ccc(OC)cc3)c3cc(Cl)ccc32)c1.

What is the InChIKey of 6-chloro-3-[5-(ethylaminomethyl)-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one?

The InChIKey is VFVYVEFBMSUGML-BSXJZHEVSA-N. The full InChI is InChI=1S/C32H33ClN4O6S/c1-4-34-20-21-7-14-29(42-3)26(18-21)32(36-16-5-6-27(36)30-35-15-17-43-30)25-13-8-22(33)19-28(25)37(31(32)38)44(39,40)24-11-9-23(41-2)10-12-24/h7-15,17-19,27,34H,4-6,16,20H2,1-3H3/t27-,32?/m0/s1.

What are the key properties of 6-chloro-3-[5-(ethylaminomethyl)-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one?

6-chloro-3-[5-(ethylaminomethyl)-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one has a molecular weight of 637.16 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[5-(ethylaminomethyl)-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one is sourced from PubChem (CID 67443103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).