methyl 4-[(3'S,5'S,7'S,7'aR)-6-chloro-7'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-3'-methyl-1',2-dioxospiro[1H-indole-3,6'-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole]-2'-yl]-3-methoxybenzoate

C34H34Cl2FN3O5 — CID 66799355

IUPACmethyl 4-[(3'S,5'S,7'S,7'aR)-6-chloro-7'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-3'-methyl-1',2-dioxospiro[1H-indole-3,6'-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole]-2'-yl]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](c4cccc(Cl)c4F)C4(C(=O)Nc5cc(Cl)ccc54)[C@H](CC(C)(C)C)N3[C@@H]2C)c(OC)c1
InChIInChI=1S/C34H34Cl2FN3O5/c1-17-39(24-13-10-18(31(42)45-6)14-25(24)44-5)30(41)29-27(20-8-7-9-22(36)28(20)37)34(26(40(17)29)16-33(2,3)4)21-12-11-19(35)15-23(21)38-32(34)43/h7-15,17,26-27,29H,16H2,1-6H3,(H,38,43)/t17-,26+,27+,29-,34?/m1/s1
InChIKeyLFVCFJGQYIWVKH-GYJIHHNYSA-N
MW654.57 g/mol
LogP6.78
Rot. Bonds5

About methyl 4-[(3'S,5'S,7'S,7'aR)-6-chloro-7'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-3'-methyl-1',2-dioxospiro[1H-indole-3,6'-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole]-2'-yl]-3-methoxybenzoate

methyl 4-[(3'S,5'S,7'S,7'aR)-6-chloro-7'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-3'-methyl-1',2-dioxospiro[1H-indole-3,6'-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole]-2'-yl]-3-methoxybenzoate (PubChem CID 66799355) has the molecular formula C34H34Cl2FN3O5 and a molecular weight of 654.57 g/mol. Its IUPAC name is methyl 4-[(3'S,5'S,7'S,7'aR)-6-chloro-7'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-3'-methyl-1',2-dioxospiro[1H-indole-3,6'-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole]-2'-yl]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[(3'S,5'S,7'S,7'aR)-6-chloro-7'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-3'-methyl-1',2-dioxospiro[1H-indole-3,6'-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole]-2'-yl]-3-methoxybenzoate
PubChem CID66799355
Molecular FormulaC34H34Cl2FN3O5
Molecular Weight654.57 g/mol
Exact Mass653.19
IUPAC Namemethyl 4-[(3'S,5'S,7'S,7'aR)-6-chloro-7'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-3'-methyl-1',2-dioxospiro[1H-indole-3,6'-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole]-2'-yl]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](c4cccc(Cl)c4F)C4(C(=O)Nc5cc(Cl)ccc54)[C@H](CC(C)(C)C)N3[C@@H]2C)c(OC)c1
InChIInChI=1S/C34H34Cl2FN3O5/c1-17-39(24-13-10-18(31(42)45-6)14-25(24)44-5)30(41)29-27(20-8-7-9-22(36)28(20)37)34(26(40(17)29)16-33(2,3)4)21-12-11-19(35)15-23(21)38-32(34)43/h7-15,17,26-27,29H,16H2,1-6H3,(H,38,43)/t17-,26+,27+,29-,34?/m1/s1
InChIKeyLFVCFJGQYIWVKH-GYJIHHNYSA-N
XLogP6.78
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.57
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(3'S,5'S,7'S,7'aR)-6-chloro-7'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-3'-methyl-1',2-dioxospiro[1H-indole-3,6'-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole]-2'-yl]-3-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3S,5S,6R,7S,7aR)-6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-3-cyclopropyl-5-(2,2-dimethylpropyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methoxybenzoic acid
CID 66807318
tert-butyl (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1'-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
CID 56966570
4-[(3R,5'R,7'R,7'aS)-6-chloro-7'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1',2-dioxospiro[1H-indole-3,6'-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole]-2'-yl]-2-methoxybenzoic acid
CID 56948318
methyl 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate
CID 118496715
(3S,4'R,6'R,8'S,8'aR)-6-chloro-8'-(3-chloro-2-fluorophenyl)-6'-(2,2-dimethylpropyl)-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
CID 118227571
(3R,3'S,4'R,6'R,8'R,8'aS)-6-chloro-8'-(3-chloro-2-fluorophenyl)-6'-(2,2-dimethylpropyl)-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
CID 129392622
methyl 4-[[(2'R,3R,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate
CID 53236634
methyl 3-butoxy-4-[[(2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate
CID 67227890
(2'R,3R,3'R,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 154731716
methyl (2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(2-methoxyethoxy)ethylcarbamoyl]-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 58710848
methyl 4-[[(2'R,3'R,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate
CID 67226947
methyl 4-[[(2'R,3'S,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate
CID 66625092

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3'S,5'S,7'S,7'aR)-6-chloro-7'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-3'-methyl-1',2-dioxospiro[1H-indole-3,6'-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole]-2'-yl]-3-methoxybenzoate?
The IUPAC name of methyl 4-[(3'S,5'S,7'S,7'aR)-6-chloro-7'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-3'-methyl-1',2-dioxospiro[1H-indole-3,6'-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole]-2'-yl]-3-methoxybenzoate (CID 66799355) is methyl 4-[(3'S,5'S,7'S,7'aR)-6-chloro-7'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-3'-methyl-1',2-dioxospiro[1H-indole-3,6'-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole]-2'-yl]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[(3'S,5'S,7'S,7'aR)-6-chloro-7'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-3'-methyl-1',2-dioxospiro[1H-indole-3,6'-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole]-2'-yl]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[(3'S,5'S,7'S,7'aR)-6-chloro-7'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-3'-methyl-1',2-dioxospiro[1H-indole-3,6'-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole]-2'-yl]-3-methoxybenzoate is COC(=O)c1ccc(N2C(=O)[C@H]3[C@H](c4cccc(Cl)c4F)C4(C(=O)Nc5cc(Cl)ccc54)[C@H](CC(C)(C)C)N3[C@@H]2C)c(OC)c1.
What is the InChIKey of methyl 4-[(3'S,5'S,7'S,7'aR)-6-chloro-7'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-3'-methyl-1',2-dioxospiro[1H-indole-3,6'-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole]-2'-yl]-3-methoxybenzoate?
The InChIKey is LFVCFJGQYIWVKH-GYJIHHNYSA-N. The full InChI is InChI=1S/C34H34Cl2FN3O5/c1-17-39(24-13-10-18(31(42)45-6)14-25(24)44-5)30(41)29-27(20-8-7-9-22(36)28(20)37)34(26(40(17)29)16-33(2,3)4)21-12-11-19(35)15-23(21)38-32(34)43/h7-15,17,26-27,29H,16H2,1-6H3,(H,38,43)/t17-,26+,27+,29-,34?/m1/s1.
What are the key properties of methyl 4-[(3'S,5'S,7'S,7'aR)-6-chloro-7'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-3'-methyl-1',2-dioxospiro[1H-indole-3,6'-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole]-2'-yl]-3-methoxybenzoate?
methyl 4-[(3'S,5'S,7'S,7'aR)-6-chloro-7'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-3'-methyl-1',2-dioxospiro[1H-indole-3,6'-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole]-2'-yl]-3-methoxybenzoate has a molecular weight of 654.57 g/mol, XLogP of 6.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3'S,5'S,7'S,7'aR)-6-chloro-7'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-3'-methyl-1',2-dioxospiro[1H-indole-3,6'-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole]-2'-yl]-3-methoxybenzoate is sourced from PubChem (CID 66799355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).