1-(benzenesulfonyl)-5-chloro-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one

C34H36ClN5O5S — CID 67446654

About 1-(benzenesulfonyl)-5-chloro-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one

1-(benzenesulfonyl)-5-chloro-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one (PubChem CID 67446654) has the molecular formula C34H36ClN5O5S and a molecular weight of 662.21 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-chloro-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-5-chloro-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one
• PubChem CID: 67446654
• Molecular Formula: C34H36ClN5O5S
• Molecular Weight: 662.21 g/mol
• Exact Mass: 661.21
• IUPAC Name: 1-(benzenesulfonyl)-5-chloro-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one
• SMILES: COc1ccc(CN2CCN(C)CC2)cc1C1(N2CCC[C@H]2c2ncco2)C(=O)N(S(=O)(=O)c2ccccc2)c2ccc(Cl)cc21
• InChI: InChI=1S/C34H36ClN5O5S/c1-37-16-18-38(19-17-37)23-24-10-13-31(44-2)28(21-24)34(39-15-6-9-30(39)32-36-14-20-45-32)27-22-25(35)11-12-29(27)40(33(34)41)46(42,43)26-7-4-3-5-8-26/h3-5,7-8,10-14,20-22,30H,6,9,15-19,23H2,1-2H3/t30-,34?/m0/s1
• InChIKey: YKBYJPGLXNQUDW-LUWJBUJKSA-N
• XLogP: 4.90
• TPSA: 99.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.21
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-chloro-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one?

The IUPAC name of 1-(benzenesulfonyl)-5-chloro-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one (CID 67446654) is 1-(benzenesulfonyl)-5-chloro-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one.

What is the SMILES notation for 1-(benzenesulfonyl)-5-chloro-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one?

The canonical SMILES for 1-(benzenesulfonyl)-5-chloro-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one is COc1ccc(CN2CCN(C)CC2)cc1C1(N2CCC[C@H]2c2ncco2)C(=O)N(S(=O)(=O)c2ccccc2)c2ccc(Cl)cc21.

What is the InChIKey of 1-(benzenesulfonyl)-5-chloro-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one?

The InChIKey is YKBYJPGLXNQUDW-LUWJBUJKSA-N. The full InChI is InChI=1S/C34H36ClN5O5S/c1-37-16-18-38(19-17-37)23-24-10-13-31(44-2)28(21-24)34(39-15-6-9-30(39)32-36-14-20-45-32)27-22-25(35)11-12-29(27)40(33(34)41)46(42,43)26-7-4-3-5-8-26/h3-5,7-8,10-14,20-22,30H,6,9,15-19,23H2,1-2H3/t30-,34?/m0/s1.

What are the key properties of 1-(benzenesulfonyl)-5-chloro-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one?

1-(benzenesulfonyl)-5-chloro-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one has a molecular weight of 662.21 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-5-chloro-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one is sourced from PubChem (CID 67446654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).