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

C33H30Cl2FN3O4 — CID 118636456

IUPACmethyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-[(2-methylcyclopropyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]benzoate
SMILESCOC(=O)c1ccc(N2CC[C@H]3[C@@H](C2=O)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2C)cc1
InChIInChI=1S/C33H30Cl2FN3O4/c1-17-14-19(17)16-39-26-12-13-38(21-9-6-18(7-10-21)31(41)43-2)30(40)27(26)28(22-4-3-5-24(35)29(22)36)33(39)23-11-8-20(34)15-25(23)37-32(33)42/h3-11,15,17,19,26-28H,12-14,16H2,1-2H3,(H,37,42)/t17?,19?,26-,27+,28-,33+/m0/s1
InChIKeyOYOQFNJTEDMLIV-YFNQUQPFSA-N
MW622.52 g/mol
LogP6.24
Rot. Bonds5

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

methyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-[(2-methylcyclopropyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]benzoate (PubChem CID 118636456) has the molecular formula C33H30Cl2FN3O4 and a molecular weight of 622.52 g/mol. Its IUPAC name is methyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-[(2-methylcyclopropyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-[(2-methylcyclopropyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]benzoate
PubChem CID118636456
Molecular FormulaC33H30Cl2FN3O4
Molecular Weight622.52 g/mol
Exact Mass621.16
IUPAC Namemethyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-[(2-methylcyclopropyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]benzoate
SMILESCOC(=O)c1ccc(N2CC[C@H]3[C@@H](C2=O)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2C)cc1
InChIInChI=1S/C33H30Cl2FN3O4/c1-17-14-19(17)16-39-26-12-13-38(21-9-6-18(7-10-21)31(41)43-2)30(40)27(26)28(22-4-3-5-24(35)29(22)36)33(39)23-11-8-20(34)15-25(23)37-32(33)42/h3-11,15,17,19,26-28H,12-14,16H2,1-2H3,(H,37,42)/t17?,19?,26-,27+,28-,33+/m0/s1
InChIKeyOYOQFNJTEDMLIV-YFNQUQPFSA-N
XLogP6.24
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.52
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-[(2-methylcyclopropyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-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,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-[(2-methylcyclopropyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]benzoate?
The IUPAC name of methyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-[(2-methylcyclopropyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]benzoate (CID 118636456) is methyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-[(2-methylcyclopropyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]benzoate.
What is the SMILES notation for methyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-[(2-methylcyclopropyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]benzoate?
The canonical SMILES for methyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-[(2-methylcyclopropyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]benzoate is COC(=O)c1ccc(N2CC[C@H]3[C@@H](C2=O)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2C)cc1.
What is the InChIKey of methyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-[(2-methylcyclopropyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]benzoate?
The InChIKey is OYOQFNJTEDMLIV-YFNQUQPFSA-N. The full InChI is InChI=1S/C33H30Cl2FN3O4/c1-17-14-19(17)16-39-26-12-13-38(21-9-6-18(7-10-21)31(41)43-2)30(40)27(26)28(22-4-3-5-24(35)29(22)36)33(39)23-11-8-20(34)15-25(23)37-32(33)42/h3-11,15,17,19,26-28H,12-14,16H2,1-2H3,(H,37,42)/t17?,19?,26-,27+,28-,33+/m0/s1.
What are the key properties of methyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-[(2-methylcyclopropyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]benzoate?
methyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-[(2-methylcyclopropyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]benzoate has a molecular weight of 622.52 g/mol, XLogP of 6.24, 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,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-[(2-methylcyclopropyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]benzoate is sourced from PubChem (CID 118636456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).