(3R)-5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one

C34H35ClN4O6S — CID 54585431

IUPAC(3R)-5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one
SMILESCOc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cc(CN4CCCC4)ccc3OC)(N3CCC[C@H]3c3ncco3)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C34H35ClN4O6S/c1-43-25-9-11-26(12-10-25)46(41,42)39-29-13-8-24(35)21-27(29)34(33(39)40,38-18-5-6-30(38)32-36-15-19-45-32)28-20-23(7-14-31(28)44-2)22-37-16-3-4-17-37/h7-15,19-21,30H,3-6,16-18,22H2,1-2H3/t30-,34+/m0/s1
InChIKeyNUWNAUVHMPVPKS-BFGHFXMOSA-N
MW663.20 g/mol
LogP5.76
Rot. Bonds9

About (3R)-5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one

(3R)-5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one (PubChem CID 54585431) has the molecular formula C34H35ClN4O6S and a molecular weight of 663.20 g/mol. Its IUPAC name is (3R)-5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one.

Molecular Properties

Compound Name(3R)-5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one
PubChem CID54585431
Molecular FormulaC34H35ClN4O6S
Molecular Weight663.20 g/mol
Exact Mass662.20
IUPAC Name(3R)-5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one
SMILESCOc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cc(CN4CCCC4)ccc3OC)(N3CCC[C@H]3c3ncco3)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C34H35ClN4O6S/c1-43-25-9-11-26(12-10-25)46(41,42)39-29-13-8-24(35)21-27(29)34(33(39)40,38-18-5-6-30(38)32-36-15-19-45-32)28-20-23(7-14-31(28)44-2)22-37-16-3-4-17-37/h7-15,19-21,30H,3-6,16-18,22H2,1-2H3/t30-,34+/m0/s1
InChIKeyNUWNAUVHMPVPKS-BFGHFXMOSA-N
XLogP5.76
TPSA105.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.20
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one?
The IUPAC name of (3R)-5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one (CID 54585431) is (3R)-5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one.
What is the SMILES notation for (3R)-5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one?
The canonical SMILES for (3R)-5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one is COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cc(CN4CCCC4)ccc3OC)(N3CCC[C@H]3c3ncco3)c3cc(Cl)ccc32)cc1.
What is the InChIKey of (3R)-5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one?
The InChIKey is NUWNAUVHMPVPKS-BFGHFXMOSA-N. The full InChI is InChI=1S/C34H35ClN4O6S/c1-43-25-9-11-26(12-10-25)46(41,42)39-29-13-8-24(35)21-27(29)34(33(39)40,38-18-5-6-30(38)32-36-15-19-45-32)28-20-23(7-14-31(28)44-2)22-37-16-3-4-17-37/h7-15,19-21,30H,3-6,16-18,22H2,1-2H3/t30-,34+/m0/s1.
What are the key properties of (3R)-5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one?
(3R)-5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one has a molecular weight of 663.20 g/mol, XLogP of 5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one is sourced from PubChem (CID 54585431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).