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

C36H40ClN5O7S — CID 67443397

IUPAC5-chloro-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2S,4R)-4-methoxy-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-1-(4-methoxyphenyl)sulfonylindol-2-one
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3cc(CN4CCN(C)CC4)ccc3OC)(N3C[C@H](OC)C[C@H]3c3ncco3)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C36H40ClN5O7S/c1-39-14-16-40(17-15-39)22-24-5-12-33(48-4)30(19-24)36(41-23-27(47-3)21-32(41)34-38-13-18-49-34)29-20-25(37)6-11-31(29)42(35(36)43)50(44,45)28-9-7-26(46-2)8-10-28/h5-13,18-20,27,32H,14-17,21-23H2,1-4H3/t27-,32+,36?/m1/s1
InChIKeyKZOIBGSRTOKDRA-UDWLSXPGSA-N
MW722.26 g/mol
LogP4.53
Rot. Bonds10

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

5-chloro-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2S,4R)-4-methoxy-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-1-(4-methoxyphenyl)sulfonylindol-2-one (PubChem CID 67443397) has the molecular formula C36H40ClN5O7S and a molecular weight of 722.26 g/mol. Its IUPAC name is 5-chloro-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2S,4R)-4-methoxy-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-1-(4-methoxyphenyl)sulfonylindol-2-one.

Molecular Properties

Compound Name5-chloro-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2S,4R)-4-methoxy-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-1-(4-methoxyphenyl)sulfonylindol-2-one
PubChem CID67443397
Molecular FormulaC36H40ClN5O7S
Molecular Weight722.26 g/mol
Exact Mass721.23
IUPAC Name5-chloro-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2S,4R)-4-methoxy-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-1-(4-methoxyphenyl)sulfonylindol-2-one
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3cc(CN4CCN(C)CC4)ccc3OC)(N3C[C@H](OC)C[C@H]3c3ncco3)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C36H40ClN5O7S/c1-39-14-16-40(17-15-39)22-24-5-12-33(48-4)30(19-24)36(41-23-27(47-3)21-32(41)34-38-13-18-49-34)29-20-25(37)6-11-31(29)42(35(36)43)50(44,45)28-9-7-26(46-2)8-10-28/h5-13,18-20,27,32H,14-17,21-23H2,1-4H3/t27-,32+,36?/m1/s1
InChIKeyKZOIBGSRTOKDRA-UDWLSXPGSA-N
XLogP4.53
TPSA117.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.26
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2S,4R)-4-methoxy-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-1-(4-methoxyphenyl)sulfonylindol-2-one?
The IUPAC name of 5-chloro-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2S,4R)-4-methoxy-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-1-(4-methoxyphenyl)sulfonylindol-2-one (CID 67443397) is 5-chloro-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2S,4R)-4-methoxy-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-1-(4-methoxyphenyl)sulfonylindol-2-one.
What is the SMILES notation for 5-chloro-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2S,4R)-4-methoxy-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-1-(4-methoxyphenyl)sulfonylindol-2-one?
The canonical SMILES for 5-chloro-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2S,4R)-4-methoxy-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-1-(4-methoxyphenyl)sulfonylindol-2-one is COc1ccc(S(=O)(=O)N2C(=O)C(c3cc(CN4CCN(C)CC4)ccc3OC)(N3C[C@H](OC)C[C@H]3c3ncco3)c3cc(Cl)ccc32)cc1.
What is the InChIKey of 5-chloro-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2S,4R)-4-methoxy-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-1-(4-methoxyphenyl)sulfonylindol-2-one?
The InChIKey is KZOIBGSRTOKDRA-UDWLSXPGSA-N. The full InChI is InChI=1S/C36H40ClN5O7S/c1-39-14-16-40(17-15-39)22-24-5-12-33(48-4)30(19-24)36(41-23-27(47-3)21-32(41)34-38-13-18-49-34)29-20-25(37)6-11-31(29)42(35(36)43)50(44,45)28-9-7-26(46-2)8-10-28/h5-13,18-20,27,32H,14-17,21-23H2,1-4H3/t27-,32+,36?/m1/s1.
What are the key properties of 5-chloro-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2S,4R)-4-methoxy-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-1-(4-methoxyphenyl)sulfonylindol-2-one?
5-chloro-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2S,4R)-4-methoxy-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-1-(4-methoxyphenyl)sulfonylindol-2-one has a molecular weight of 722.26 g/mol, XLogP of 4.53, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2S,4R)-4-methoxy-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-1-(4-methoxyphenyl)sulfonylindol-2-one is sourced from PubChem (CID 67443397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).