methyl 4-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]benzoate

C31H26Cl2FN3O4 — CID 118636401

IUPACmethyl 4-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]benzoate
SMILESCOC(=O)c1ccc(N2C[C@H]3[C@@H](C2=O)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)cc1
InChIInChI=1S/C31H26Cl2FN3O4/c1-41-29(39)17-7-10-19(11-8-17)36-15-24-25(28(36)38)26(20-3-2-4-22(33)27(20)34)31(37(24)14-16-5-6-16)21-12-9-18(32)13-23(21)35-30(31)40/h2-4,7-13,16,24-26H,5-6,14-15H2,1H3,(H,35,40)/t24-,25+,26-,31+/m0/s1
InChIKeyJYMSQSYXNDEFLP-GURVGDRESA-N
MW594.47 g/mol
LogP5.61
Rot. Bonds5

About methyl 4-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]benzoate

methyl 4-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]benzoate (PubChem CID 118636401) has the molecular formula C31H26Cl2FN3O4 and a molecular weight of 594.47 g/mol. Its IUPAC name is methyl 4-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]benzoate
PubChem CID118636401
Molecular FormulaC31H26Cl2FN3O4
Molecular Weight594.47 g/mol
Exact Mass593.13
IUPAC Namemethyl 4-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]benzoate
SMILESCOC(=O)c1ccc(N2C[C@H]3[C@@H](C2=O)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)cc1
InChIInChI=1S/C31H26Cl2FN3O4/c1-41-29(39)17-7-10-19(11-8-17)36-15-24-25(28(36)38)26(20-3-2-4-22(33)27(20)34)31(37(24)14-16-5-6-16)21-12-9-18(32)13-23(21)35-30(31)40/h2-4,7-13,16,24-26H,5-6,14-15H2,1H3,(H,35,40)/t24-,25+,26-,31+/m0/s1
InChIKeyJYMSQSYXNDEFLP-GURVGDRESA-N
XLogP5.61
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.47
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]benzoate?
The IUPAC name of methyl 4-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]benzoate (CID 118636401) is methyl 4-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]benzoate.
What is the SMILES notation for methyl 4-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]benzoate?
The canonical SMILES for methyl 4-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]benzoate is COC(=O)c1ccc(N2C[C@H]3[C@@H](C2=O)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)cc1.
What is the InChIKey of methyl 4-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]benzoate?
The InChIKey is JYMSQSYXNDEFLP-GURVGDRESA-N. The full InChI is InChI=1S/C31H26Cl2FN3O4/c1-41-29(39)17-7-10-19(11-8-17)36-15-24-25(28(36)38)26(20-3-2-4-22(33)27(20)34)31(37(24)14-16-5-6-16)21-12-9-18(32)13-23(21)35-30(31)40/h2-4,7-13,16,24-26H,5-6,14-15H2,1H3,(H,35,40)/t24-,25+,26-,31+/m0/s1.
What are the key properties of methyl 4-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]benzoate?
methyl 4-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]benzoate has a molecular weight of 594.47 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]benzoate is sourced from PubChem (CID 118636401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).