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

C30H26Cl2FN3O5 — CID 118496706

IUPAC4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-methylprop-1-enyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](C=C(C)C)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C30H26Cl2FN3O5/c1-14(2)11-23-30(18-9-8-16(31)13-21(18)35-29(30)40)24(17-5-4-6-19(32)25(17)33)26(36-23)27(37)34-20-10-7-15(28(38)39)12-22(20)41-3/h4-13,23-24,26,36H,1-3H3,(H,34,37)(H,35,40)(H,38,39)/t23-,24-,26+,30+/m0/s1
InChIKeyFNUFSFPCNRFPDL-HLNVOFQHSA-N
MW598.46 g/mol
LogP5.76
Rot. Bonds6

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

4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-methylprop-1-enyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid (PubChem CID 118496706) has the molecular formula C30H26Cl2FN3O5 and a molecular weight of 598.46 g/mol. Its IUPAC name is 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-methylprop-1-enyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-methylprop-1-enyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid
PubChem CID118496706
Molecular FormulaC30H26Cl2FN3O5
Molecular Weight598.46 g/mol
Exact Mass597.12
IUPAC Name4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-methylprop-1-enyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](C=C(C)C)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C30H26Cl2FN3O5/c1-14(2)11-23-30(18-9-8-16(31)13-21(18)35-29(30)40)24(17-5-4-6-19(32)25(17)33)26(36-23)27(37)34-20-10-7-15(28(38)39)12-22(20)41-3/h4-13,23-24,26,36H,1-3H3,(H,34,37)(H,35,40)(H,38,39)/t23-,24-,26+,30+/m0/s1
InChIKeyFNUFSFPCNRFPDL-HLNVOFQHSA-N
XLogP5.76
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.46
LogP ≤ 55.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

ethyl 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-methylprop-1-enyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate
CID 118496728
4-[[(2'R,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]-3-ethoxybenzoic acid
CID 66624891
(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
4-[[(2'R,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-methoxybenzoic acid
CID 66624686
(2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-5'-(4,4,4-trifluoro-3,3-dimethylbutyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 130211342
(2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-5'-[(2S)-3,3,3-trifluoro-2-methylpropyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 118496725
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-methoxybenzoic acid
CID 67227302
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
4-[[(2'S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-2-fluoro-5-methoxybenzoic acid
CID 66624985
(2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[4-(dimethylamino)-2-methoxyphenyl]-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 67226919
(2'R,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-(2-hydroxyethoxy)-2-methoxyphenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 67466114
(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[2-methoxy-4-(2-sulfanylethoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 88935155

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-methylprop-1-enyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid?
The IUPAC name of 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-methylprop-1-enyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid (CID 118496706) is 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-methylprop-1-enyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-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-methylprop-1-enyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-methylprop-1-enyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](C=C(C)C)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F.
What is the InChIKey of 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-methylprop-1-enyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid?
The InChIKey is FNUFSFPCNRFPDL-HLNVOFQHSA-N. The full InChI is InChI=1S/C30H26Cl2FN3O5/c1-14(2)11-23-30(18-9-8-16(31)13-21(18)35-29(30)40)24(17-5-4-6-19(32)25(17)33)26(36-23)27(37)34-20-10-7-15(28(38)39)12-22(20)41-3/h4-13,23-24,26,36H,1-3H3,(H,34,37)(H,35,40)(H,38,39)/t23-,24-,26+,30+/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-methylprop-1-enyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid?
4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-methylprop-1-enyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid has a molecular weight of 598.46 g/mol, XLogP of 5.76, 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-methylprop-1-enyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoic acid is sourced from PubChem (CID 118496706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).