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

C31H27Cl2FN4O4 — CID 148893007

IUPAC4-[(3S,3'aS,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole]-2'-yl]-5-amino-2-methoxybenzoic acid
SMILESCOc1cc(C2=N[C@@H]3[C@H](C2)N(CC2CC2)[C@@]2(C(=O)Nc4cc(Cl)ccc42)[C@H]3c2cccc(Cl)c2F)c(N)cc1C(=O)O
InChIInChI=1S/C31H27Cl2FN4O4/c1-42-25-11-17(21(35)10-18(25)29(39)40)22-12-24-28(36-22)26(16-3-2-4-20(33)27(16)34)31(38(24)13-14-5-6-14)19-8-7-15(32)9-23(19)37-30(31)41/h2-4,7-11,14,24,26,28H,5-6,12-13,35H2,1H3,(H,37,41)(H,39,40)/t24-,26-,28+,31+/m0/s1
InChIKeyJMUNYMGPQRBDIK-XYKPQQNDSA-N
MW609.49 g/mol
LogP5.71
Rot. Bonds6

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

4-[(3S,3'aS,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole]-2'-yl]-5-amino-2-methoxybenzoic acid (PubChem CID 148893007) has the molecular formula C31H27Cl2FN4O4 and a molecular weight of 609.49 g/mol. Its IUPAC name is 4-[(3S,3'aS,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole]-2'-yl]-5-amino-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(3S,3'aS,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole]-2'-yl]-5-amino-2-methoxybenzoic acid
PubChem CID148893007
Molecular FormulaC31H27Cl2FN4O4
Molecular Weight609.49 g/mol
Exact Mass608.14
IUPAC Name4-[(3S,3'aS,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole]-2'-yl]-5-amino-2-methoxybenzoic acid
SMILESCOc1cc(C2=N[C@@H]3[C@H](C2)N(CC2CC2)[C@@]2(C(=O)Nc4cc(Cl)ccc42)[C@H]3c2cccc(Cl)c2F)c(N)cc1C(=O)O
InChIInChI=1S/C31H27Cl2FN4O4/c1-42-25-11-17(21(35)10-18(25)29(39)40)22-12-24-28(36-22)26(16-3-2-4-20(33)27(16)34)31(38(24)13-14-5-6-14)19-8-7-15(32)9-23(19)37-30(31)41/h2-4,7-11,14,24,26,28H,5-6,12-13,35H2,1H3,(H,37,41)(H,39,40)/t24-,26-,28+,31+/m0/s1
InChIKeyJMUNYMGPQRBDIK-XYKPQQNDSA-N
XLogP5.71
TPSA117.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.49
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

4-[(6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-ethyl-2-oxospiro[1H-indole-3,5'-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole]-2'-yl]-3-aminobenzoic acid
CID 129028613
(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-12'-methoxy-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid;methane
CID 161046361
4-[(2S,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]-2-methoxybenzoic acid
CID 140925803
(3S,3'aS,6'S,6'aS)-2'-(2-amino-4-hydroxyphenyl)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-(2-methylpropyl)spiro[1H-indole-3,5'-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole]-2-one
CID 163553967
(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-6'-methoxy-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylic acid
CID 129264142
4-[(3S,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-ethyl-2-oxospiro[1H-indole-3,5'-6,6a-dihydro-3aH-pyrrolo[3,2-d][1,3]oxazole]-2'-yl]-3-aminobenzoic acid
CID 129028618
(3S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-4'-methyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylic acid
CID 129264244
methyl 4-[(3S,3'aS,6'aR)-3'-(3-bromo-2-fluorophenyl)-6-chloro-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-2-methoxybenzoate
CID 144988520
methyl 4-[(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]-3-aminobenzoate
CID 129029179
4-[(3S,3'S,3'aS,5'S,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,2'-3a,4,5,6,7,7a-hexahydro-3H-pyrrolo[3,2-b]pyridine]-5'-yl]benzoic acid
CID 118439594
methyl (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-6'-methyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylate
CID 129029064
(3S,3'S,4'S,5'R)-4'-amino-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-[(1S)-1-hydroxyethyl]spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 130381341

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,3'aS,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole]-2'-yl]-5-amino-2-methoxybenzoic acid?
The IUPAC name of 4-[(3S,3'aS,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole]-2'-yl]-5-amino-2-methoxybenzoic acid (CID 148893007) is 4-[(3S,3'aS,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole]-2'-yl]-5-amino-2-methoxybenzoic acid.
What is the SMILES notation for 4-[(3S,3'aS,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole]-2'-yl]-5-amino-2-methoxybenzoic acid?
The canonical SMILES for 4-[(3S,3'aS,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole]-2'-yl]-5-amino-2-methoxybenzoic acid is COc1cc(C2=N[C@@H]3[C@H](C2)N(CC2CC2)[C@@]2(C(=O)Nc4cc(Cl)ccc42)[C@H]3c2cccc(Cl)c2F)c(N)cc1C(=O)O.
What is the InChIKey of 4-[(3S,3'aS,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole]-2'-yl]-5-amino-2-methoxybenzoic acid?
The InChIKey is JMUNYMGPQRBDIK-XYKPQQNDSA-N. The full InChI is InChI=1S/C31H27Cl2FN4O4/c1-42-25-11-17(21(35)10-18(25)29(39)40)22-12-24-28(36-22)26(16-3-2-4-20(33)27(16)34)31(38(24)13-14-5-6-14)19-8-7-15(32)9-23(19)37-30(31)41/h2-4,7-11,14,24,26,28H,5-6,12-13,35H2,1H3,(H,37,41)(H,39,40)/t24-,26-,28+,31+/m0/s1.
What are the key properties of 4-[(3S,3'aS,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole]-2'-yl]-5-amino-2-methoxybenzoic acid?
4-[(3S,3'aS,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole]-2'-yl]-5-amino-2-methoxybenzoic acid has a molecular weight of 609.49 g/mol, XLogP of 5.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,3'aS,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole]-2'-yl]-5-amino-2-methoxybenzoic acid is sourced from PubChem (CID 148893007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).