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

C34H37ClN4O6S — CID 67444512

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

5-chloro-3-[5-(diethylaminomethyl)-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one (PubChem CID 67444512) has the molecular formula C34H37ClN4O6S and a molecular weight of 665.21 g/mol. Its IUPAC name is 5-chloro-3-[5-(diethylaminomethyl)-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one.

Molecular Properties

• Compound Name: 5-chloro-3-[5-(diethylaminomethyl)-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one
• PubChem CID: 67444512
• Molecular Formula: C34H37ClN4O6S
• Molecular Weight: 665.21 g/mol
• Exact Mass: 664.21
• IUPAC Name: 5-chloro-3-[5-(diethylaminomethyl)-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one
• SMILES: CCN(CC)Cc1ccc(OC)c(C2(N3CCCC3c3ncco3)C(=O)N(S(=O)(=O)c3ccc(OC)cc3)c3ccc(Cl)cc32)c1
• InChI: InChI=1S/C34H37ClN4O6S/c1-5-37(6-2)22-23-9-16-31(44-4)28(20-23)34(38-18-7-8-30(38)32-36-17-19-45-32)27-21-24(35)10-15-29(27)39(33(34)40)46(41,42)26-13-11-25(43-3)12-14-26/h9-17,19-21,30H,5-8,18,22H2,1-4H3
• InChIKey: PVCVMQVAKGVVTN-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 105.42 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.21
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-chloro-3-[5-(diethylaminomethyl)-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one (CID 67444512) is 5-chloro-3-[5-(diethylaminomethyl)-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one.

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

The canonical SMILES for 5-chloro-3-[5-(diethylaminomethyl)-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one is CCN(CC)Cc1ccc(OC)c(C2(N3CCCC3c3ncco3)C(=O)N(S(=O)(=O)c3ccc(OC)cc3)c3ccc(Cl)cc32)c1.

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

The InChIKey is PVCVMQVAKGVVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClN4O6S/c1-5-37(6-2)22-23-9-16-31(44-4)28(20-23)34(38-18-7-8-30(38)32-36-17-19-45-32)27-21-24(35)10-15-29(27)39(33(34)40)46(41,42)26-13-11-25(43-3)12-14-26/h9-17,19-21,30H,5-8,18,22H2,1-4H3.

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

5-chloro-3-[5-(diethylaminomethyl)-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one has a molecular weight of 665.21 g/mol, XLogP of 6.00, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[5-(diethylaminomethyl)-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one is sourced from PubChem (CID 67444512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).