methyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-methoxybenzoate

C33H31Cl2N3O5 — CID 118636471

IUPACmethyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(N2CC[C@H]3[C@@H](C2=O)[C@H](c2cccc(Cl)c2)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)c(OC)c1
InChIInChI=1S/C33H31Cl2N3O5/c1-42-27-15-20(31(40)43-2)8-11-25(27)37-13-12-26-28(30(37)39)29(19-4-3-5-21(34)14-19)33(38(26)17-18-6-7-18)23-10-9-22(35)16-24(23)36-32(33)41/h3-5,8-11,14-16,18,26,28-29H,6-7,12-13,17H2,1-2H3,(H,36,41)/t26-,28+,29-,33+/m0/s1
InChIKeyFZUFBZUAIWUYJS-MKJAEOQWSA-N
MW620.53 g/mol
LogP5.87
Rot. Bonds6

About methyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-methoxybenzoate

methyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-methoxybenzoate (PubChem CID 118636471) has the molecular formula C33H31Cl2N3O5 and a molecular weight of 620.53 g/mol. Its IUPAC name is methyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-methoxybenzoate
PubChem CID118636471
Molecular FormulaC33H31Cl2N3O5
Molecular Weight620.53 g/mol
Exact Mass619.16
IUPAC Namemethyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(N2CC[C@H]3[C@@H](C2=O)[C@H](c2cccc(Cl)c2)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)c(OC)c1
InChIInChI=1S/C33H31Cl2N3O5/c1-42-27-15-20(31(40)43-2)8-11-25(27)37-13-12-26-28(30(37)39)29(19-4-3-5-21(34)14-19)33(38(26)17-18-6-7-18)23-10-9-22(35)16-24(23)36-32(33)41/h3-5,8-11,14-16,18,26,28-29H,6-7,12-13,17H2,1-2H3,(H,36,41)/t26-,28+,29-,33+/m0/s1
InChIKeyFZUFBZUAIWUYJS-MKJAEOQWSA-N
XLogP5.87
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.53
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-methoxybenzoate with MolForge

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Related Compounds

methyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]benzoate
CID 118636468
methane;methyl 4-[(3R,3'S,3'aR,7'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-nitrobenzoate
CID 160957033
ethyl 2-[(3S,3'aS,6'S,6'aS)-6-chloro-6'-(3-chlorophenyl)-4'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole]-1'-yl]acetate
CID 118439620
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]-3-nitrobenzoate
CID 129264176
ethyl 4-[(1R)-2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]-1-hydroxyethyl]-3-methoxybenzoate
CID 118439530
2-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-1,3-thiazole-4-carboxylic acid
CID 118641446
methyl 4-[(3R,3'S,3'aR,6'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclobutylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]benzoate
CID 118636492
methyl 4-[(3S,3'S,3'aS,7'aS)-6-chloro-3'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-[(2-methylcyclopropyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-methoxybenzoate
CID 146426318
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
methyl 4-[(2R,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]benzoate
CID 162651173
methyl 4-[(3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]-3-aminobenzoate
CID 129029179
ethyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-2-methyl-3-nitrobenzoate;methane
CID 161485262

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-methoxybenzoate?
The IUPAC name of methyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-methoxybenzoate (CID 118636471) is methyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-methoxybenzoate is COC(=O)c1ccc(N2CC[C@H]3[C@@H](C2=O)[C@H](c2cccc(Cl)c2)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)c(OC)c1.
What is the InChIKey of methyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-methoxybenzoate?
The InChIKey is FZUFBZUAIWUYJS-MKJAEOQWSA-N. The full InChI is InChI=1S/C33H31Cl2N3O5/c1-42-27-15-20(31(40)43-2)8-11-25(27)37-13-12-26-28(30(37)39)29(19-4-3-5-21(34)14-19)33(38(26)17-18-6-7-18)23-10-9-22(35)16-24(23)36-32(33)41/h3-5,8-11,14-16,18,26,28-29H,6-7,12-13,17H2,1-2H3,(H,36,41)/t26-,28+,29-,33+/m0/s1.
What are the key properties of methyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-methoxybenzoate?
methyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-methoxybenzoate has a molecular weight of 620.53 g/mol, XLogP of 5.87, 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'R,3'aS,7'aS)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-methoxybenzoate is sourced from PubChem (CID 118636471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).