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]-3-fluorobenzoate

C33H29Cl2F2N3O4 — CID 118636463

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]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(N2CC[C@H]3[C@@H](C2=O)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2C)c(F)c1
InChIInChI=1S/C33H29Cl2F2N3O4/c1-16-12-18(16)15-40-26-10-11-39(25-9-6-17(13-23(25)36)31(42)44-2)30(41)27(26)28(20-4-3-5-22(35)29(20)37)33(40)21-8-7-19(34)14-24(21)38-32(33)43/h3-9,13-14,16,18,26-28H,10-12,15H2,1-2H3,(H,38,43)/t16?,18?,26-,27+,28-,33+/m0/s1
InChIKeyURTZYKDJGHBLLA-NCFJUCFHSA-N
MW640.51 g/mol
LogP6.38
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]-3-fluorobenzoate

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]-3-fluorobenzoate (PubChem CID 118636463) has the molecular formula C33H29Cl2F2N3O4 and a molecular weight of 640.51 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]-3-fluorobenzoate.

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]-3-fluorobenzoate
PubChem CID118636463
Molecular FormulaC33H29Cl2F2N3O4
Molecular Weight640.51 g/mol
Exact Mass639.15
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]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(N2CC[C@H]3[C@@H](C2=O)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2C)c(F)c1
InChIInChI=1S/C33H29Cl2F2N3O4/c1-16-12-18(16)15-40-26-10-11-39(25-9-6-17(13-23(25)36)31(42)44-2)30(41)27(26)28(20-4-3-5-22(35)29(20)37)33(40)21-8-7-19(34)14-24(21)38-32(33)43/h3-9,13-14,16,18,26-28H,10-12,15H2,1-2H3,(H,38,43)/t16?,18?,26-,27+,28-,33+/m0/s1
InChIKeyURTZYKDJGHBLLA-NCFJUCFHSA-N
XLogP6.38
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.51
LogP ≤ 56.38
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]-3-fluorobenzoate 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]-3-fluorobenzoate?
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]-3-fluorobenzoate (CID 118636463) 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]-3-fluorobenzoate.
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]-3-fluorobenzoate?
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]-3-fluorobenzoate 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)c(F)c1.
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]-3-fluorobenzoate?
The InChIKey is URTZYKDJGHBLLA-NCFJUCFHSA-N. The full InChI is InChI=1S/C33H29Cl2F2N3O4/c1-16-12-18(16)15-40-26-10-11-39(25-9-6-17(13-23(25)36)31(42)44-2)30(41)27(26)28(20-4-3-5-22(35)29(20)37)33(40)21-8-7-19(34)14-24(21)38-32(33)43/h3-9,13-14,16,18,26-28H,10-12,15H2,1-2H3,(H,38,43)/t16?,18?,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]-3-fluorobenzoate?
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]-3-fluorobenzoate has a molecular weight of 640.51 g/mol, XLogP of 6.38, 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]-3-fluorobenzoate is sourced from PubChem (CID 118636463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).