4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-2-methoxybenzoic acid

C31H30Cl2FN3O5 — CID 53237079

IUPAC4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-2-methoxybenzoic acid
SMILESCOc1cc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)ccc1C(=O)O
InChIInChI=1S/C31H30Cl2FN3O5/c1-30(2,3)14-23-31(19-11-8-15(32)12-21(19)36-29(31)41)24(18-6-5-7-20(33)25(18)34)26(37-23)27(38)35-16-9-10-17(28(39)40)22(13-16)42-4/h5-13,23-24,26,37H,14H2,1-4H3,(H,35,38)(H,36,41)(H,39,40)/t23-,24-,26+,31+/m0/s1
InChIKeyCLKNOEDGVNGHHQ-ISKXDESKSA-N
MW614.50 g/mol
LogP6.23
Rot. Bonds6

About 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-2-methoxybenzoic acid

4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-2-methoxybenzoic acid (PubChem CID 53237079) has the molecular formula C31H30Cl2FN3O5 and a molecular weight of 614.50 g/mol. Its IUPAC name is 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-2-methoxybenzoic acid
PubChem CID53237079
Molecular FormulaC31H30Cl2FN3O5
Molecular Weight614.50 g/mol
Exact Mass613.15
IUPAC Name4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-2-methoxybenzoic acid
SMILESCOc1cc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)ccc1C(=O)O
InChIInChI=1S/C31H30Cl2FN3O5/c1-30(2,3)14-23-31(19-11-8-15(32)12-21(19)36-29(31)41)24(18-6-5-7-20(33)25(18)34)26(37-23)27(38)35-16-9-10-17(28(39)40)22(13-16)42-4/h5-13,23-24,26,37H,14H2,1-4H3,(H,35,38)(H,36,41)(H,39,40)/t23-,24-,26+,31+/m0/s1
InChIKeyCLKNOEDGVNGHHQ-ISKXDESKSA-N
XLogP6.23
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.50
LogP ≤ 56.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-2-methoxybenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-2-methoxybenzoic acid?
The IUPAC name of 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-2-methoxybenzoic acid (CID 53237079) is 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-2-methoxybenzoic acid?
The canonical SMILES for 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-2-methoxybenzoic acid is COc1cc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)ccc1C(=O)O.
What is the InChIKey of 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-2-methoxybenzoic acid?
The InChIKey is CLKNOEDGVNGHHQ-ISKXDESKSA-N. The full InChI is InChI=1S/C31H30Cl2FN3O5/c1-30(2,3)14-23-31(19-11-8-15(32)12-21(19)36-29(31)41)24(18-6-5-7-20(33)25(18)34)26(37-23)27(38)35-16-9-10-17(28(39)40)22(13-16)42-4/h5-13,23-24,26,37H,14H2,1-4H3,(H,35,38)(H,36,41)(H,39,40)/t23-,24-,26+,31+/m0/s1.
What are the key properties of 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-2-methoxybenzoic acid?
4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-2-methoxybenzoic acid has a molecular weight of 614.50 g/mol, XLogP of 6.23, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-2-methoxybenzoic acid is sourced from PubChem (CID 53237079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).