4-[(2R,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]benzoic acid

C30H26Cl2FN3O3 — CID 118439587

IUPAC4-[(2R,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]benzoic acid
SMILESO=C(O)c1ccc([C@H]2C[C@H]3[C@@H](N2)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)cc1
InChIInChI=1S/C30H26Cl2FN3O3/c31-18-10-11-20-23(12-18)35-29(39)30(20)25(19-2-1-3-21(32)26(19)33)27-24(36(30)14-15-4-5-15)13-22(34-27)16-6-8-17(9-7-16)28(37)38/h1-3,6-12,15,22,24-25,27,34H,4-5,13-14H2,(H,35,39)(H,37,38)/t22-,24+,25+,27-,30-/m1/s1
InChIKeyCCPUFNJKOGKOOG-AFKAWQRRSA-N
MW566.46 g/mol
LogP5.96
Rot. Bonds5

About 4-[(2R,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]benzoic acid

4-[(2R,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]benzoic acid (PubChem CID 118439587) has the molecular formula C30H26Cl2FN3O3 and a molecular weight of 566.46 g/mol. Its IUPAC name is 4-[(2R,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2R,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]benzoic acid
PubChem CID118439587
Molecular FormulaC30H26Cl2FN3O3
Molecular Weight566.46 g/mol
Exact Mass565.13
IUPAC Name4-[(2R,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]benzoic acid
SMILESO=C(O)c1ccc([C@H]2C[C@H]3[C@@H](N2)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)cc1
InChIInChI=1S/C30H26Cl2FN3O3/c31-18-10-11-20-23(12-18)35-29(39)30(20)25(19-2-1-3-21(32)26(19)33)27-24(36(30)14-15-4-5-15)13-22(34-27)16-6-8-17(9-7-16)28(37)38/h1-3,6-12,15,22,24-25,27,34H,4-5,13-14H2,(H,35,39)(H,37,38)/t22-,24+,25+,27-,30-/m1/s1
InChIKeyCCPUFNJKOGKOOG-AFKAWQRRSA-N
XLogP5.96
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.46
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[(2R,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]benzoic acid?
The IUPAC name of 4-[(2R,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]benzoic acid (CID 118439587) is 4-[(2R,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2R,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]benzoic acid?
The canonical SMILES for 4-[(2R,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]benzoic acid is O=C(O)c1ccc([C@H]2C[C@H]3[C@@H](N2)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)cc1.
What is the InChIKey of 4-[(2R,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]benzoic acid?
The InChIKey is CCPUFNJKOGKOOG-AFKAWQRRSA-N. The full InChI is InChI=1S/C30H26Cl2FN3O3/c31-18-10-11-20-23(12-18)35-29(39)30(20)25(19-2-1-3-21(32)26(19)33)27-24(36(30)14-15-4-5-15)13-22(34-27)16-6-8-17(9-7-16)28(37)38/h1-3,6-12,15,22,24-25,27,34H,4-5,13-14H2,(H,35,39)(H,37,38)/t22-,24+,25+,27-,30-/m1/s1.
What are the key properties of 4-[(2R,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]benzoic acid?
4-[(2R,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]benzoic acid has a molecular weight of 566.46 g/mol, XLogP of 5.96, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]benzoic acid is sourced from PubChem (CID 118439587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).