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

C32H28BrClFN3O5 — CID 144988520

IUPACmethyl 4-[(3S,3'aS,6'aR)-3'-(3-bromo-2-fluorophenyl)-6-chloro-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(N2C[C@H]3[C@@H](C2=O)C(c2cccc(Br)c2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)cc1OC
InChIInChI=1S/C32H28BrClFN3O5/c1-42-25-13-18(9-10-19(25)30(40)43-2)37-15-24-26(29(37)39)27(20-4-3-5-22(33)28(20)35)32(38(24)14-16-6-7-16)21-11-8-17(34)12-23(21)36-31(32)41/h3-5,8-13,16,24,26-27H,6-7,14-15H2,1-2H3,(H,36,41)/t24-,26+,27?,32+/m0/s1
InChIKeyIFCDWMJNCNVURU-FPJDVRCLSA-N
MW668.95 g/mol
LogP5.73
Rot. Bonds6

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

methyl 4-[(3S,3'aS,6'aR)-3'-(3-bromo-2-fluorophenyl)-6-chloro-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-2-methoxybenzoate (PubChem CID 144988520) has the molecular formula C32H28BrClFN3O5 and a molecular weight of 668.95 g/mol. Its IUPAC name is methyl 4-[(3S,3'aS,6'aR)-3'-(3-bromo-2-fluorophenyl)-6-chloro-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[(3S,3'aS,6'aR)-3'-(3-bromo-2-fluorophenyl)-6-chloro-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-2-methoxybenzoate
PubChem CID144988520
Molecular FormulaC32H28BrClFN3O5
Molecular Weight668.95 g/mol
Exact Mass667.09
IUPAC Namemethyl 4-[(3S,3'aS,6'aR)-3'-(3-bromo-2-fluorophenyl)-6-chloro-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(N2C[C@H]3[C@@H](C2=O)C(c2cccc(Br)c2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)cc1OC
InChIInChI=1S/C32H28BrClFN3O5/c1-42-25-13-18(9-10-19(25)30(40)43-2)37-15-24-26(29(37)39)27(20-4-3-5-22(33)28(20)35)32(38(24)14-16-6-7-16)21-11-8-17(34)12-23(21)36-31(32)41/h3-5,8-13,16,24,26-27H,6-7,14-15H2,1-2H3,(H,36,41)/t24-,26+,27?,32+/m0/s1
InChIKeyIFCDWMJNCNVURU-FPJDVRCLSA-N
XLogP5.73
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.95
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S,3'aS,6'aR)-3'-(3-bromo-2-fluorophenyl)-6-chloro-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-2-methoxybenzoate?
The IUPAC name of methyl 4-[(3S,3'aS,6'aR)-3'-(3-bromo-2-fluorophenyl)-6-chloro-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-2-methoxybenzoate (CID 144988520) is methyl 4-[(3S,3'aS,6'aR)-3'-(3-bromo-2-fluorophenyl)-6-chloro-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-2-methoxybenzoate.
What is the SMILES notation for methyl 4-[(3S,3'aS,6'aR)-3'-(3-bromo-2-fluorophenyl)-6-chloro-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-2-methoxybenzoate?
The canonical SMILES for methyl 4-[(3S,3'aS,6'aR)-3'-(3-bromo-2-fluorophenyl)-6-chloro-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-2-methoxybenzoate is COC(=O)c1ccc(N2C[C@H]3[C@@H](C2=O)C(c2cccc(Br)c2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)cc1OC.
What is the InChIKey of methyl 4-[(3S,3'aS,6'aR)-3'-(3-bromo-2-fluorophenyl)-6-chloro-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-2-methoxybenzoate?
The InChIKey is IFCDWMJNCNVURU-FPJDVRCLSA-N. The full InChI is InChI=1S/C32H28BrClFN3O5/c1-42-25-13-18(9-10-19(25)30(40)43-2)37-15-24-26(29(37)39)27(20-4-3-5-22(33)28(20)35)32(38(24)14-16-6-7-16)21-11-8-17(34)12-23(21)36-31(32)41/h3-5,8-13,16,24,26-27H,6-7,14-15H2,1-2H3,(H,36,41)/t24-,26+,27?,32+/m0/s1.
What are the key properties of methyl 4-[(3S,3'aS,6'aR)-3'-(3-bromo-2-fluorophenyl)-6-chloro-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-2-methoxybenzoate?
methyl 4-[(3S,3'aS,6'aR)-3'-(3-bromo-2-fluorophenyl)-6-chloro-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-2-methoxybenzoate has a molecular weight of 668.95 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S,3'aS,6'aR)-3'-(3-bromo-2-fluorophenyl)-6-chloro-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-2-methoxybenzoate is sourced from PubChem (CID 144988520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).