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

C34H35ClFN5O5S — CID 67442343

IUPAC5-chloro-3-[2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3cc(CN4CCN(C)CC4)ccc3F)(N3CCC[C@H]3c3ncco3)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C34H35ClFN5O5S/c1-38-15-17-39(18-16-38)22-23-5-11-29(36)27(20-23)34(40-14-3-4-31(40)32-37-13-19-46-32)28-21-24(35)6-12-30(28)41(33(34)42)47(43,44)26-9-7-25(45-2)8-10-26/h5-13,19-21,31H,3-4,14-18,22H2,1-2H3/t31-,34?/m0/s1
InChIKeyBPWMVONAYYCIDN-PTYUOYDSSA-N
MW680.20 g/mol
LogP5.04
Rot. Bonds8

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

5-chloro-3-[2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one (PubChem CID 67442343) has the molecular formula C34H35ClFN5O5S and a molecular weight of 680.20 g/mol. Its IUPAC name is 5-chloro-3-[2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one.

Molecular Properties

Compound Name5-chloro-3-[2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one
PubChem CID67442343
Molecular FormulaC34H35ClFN5O5S
Molecular Weight680.20 g/mol
Exact Mass679.20
IUPAC Name5-chloro-3-[2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3cc(CN4CCN(C)CC4)ccc3F)(N3CCC[C@H]3c3ncco3)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C34H35ClFN5O5S/c1-38-15-17-39(18-16-38)22-23-5-11-29(36)27(20-23)34(40-14-3-4-31(40)32-37-13-19-46-32)28-21-24(35)6-12-30(28)41(33(34)42)47(43,44)26-9-7-25(45-2)8-10-26/h5-13,19-21,31H,3-4,14-18,22H2,1-2H3/t31-,34?/m0/s1
InChIKeyBPWMVONAYYCIDN-PTYUOYDSSA-N
XLogP5.04
TPSA99.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.20
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one?
The IUPAC name of 5-chloro-3-[2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one (CID 67442343) is 5-chloro-3-[2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one.
What is the SMILES notation for 5-chloro-3-[2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one?
The canonical SMILES for 5-chloro-3-[2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one is COc1ccc(S(=O)(=O)N2C(=O)C(c3cc(CN4CCN(C)CC4)ccc3F)(N3CCC[C@H]3c3ncco3)c3cc(Cl)ccc32)cc1.
What is the InChIKey of 5-chloro-3-[2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one?
The InChIKey is BPWMVONAYYCIDN-PTYUOYDSSA-N. The full InChI is InChI=1S/C34H35ClFN5O5S/c1-38-15-17-39(18-16-38)22-23-5-11-29(36)27(20-23)34(40-14-3-4-31(40)32-37-13-19-46-32)28-21-24(35)6-12-30(28)41(33(34)42)47(43,44)26-9-7-25(45-2)8-10-26/h5-13,19-21,31H,3-4,14-18,22H2,1-2H3/t31-,34?/m0/s1.
What are the key properties of 5-chloro-3-[2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one?
5-chloro-3-[2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one has a molecular weight of 680.20 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one is sourced from PubChem (CID 67442343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).