(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

C29H27Cl2FN4O2 — CID 163553967

IUPAC(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
SMILESCC(C)CN1[C@H]2CC(c3ccc(O)cc3N)=N[C@H]2[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C29H27Cl2FN4O2/c1-14(2)13-36-24-12-22(17-8-7-16(37)11-21(17)33)34-27(24)25(18-4-3-5-20(31)26(18)32)29(36)19-9-6-15(30)10-23(19)35-28(29)38/h3-11,14,24-25,27,37H,12-13,33H2,1-2H3,(H,35,38)/t24-,25-,27+,29+/m0/s1
InChIKeyUVJAIJFRNVFRBK-OFPSWZBWSA-N
MW553.47 g/mol
LogP5.95
Rot. Bonds4

About (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

(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 (PubChem CID 163553967) has the molecular formula C29H27Cl2FN4O2 and a molecular weight of 553.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163553967
Molecular FormulaC29H27Cl2FN4O2
Molecular Weight553.47 g/mol
Exact Mass552.15
IUPAC Name(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
SMILESCC(C)CN1[C@H]2CC(c3ccc(O)cc3N)=N[C@H]2[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C29H27Cl2FN4O2/c1-14(2)13-36-24-12-22(17-8-7-16(37)11-21(17)33)34-27(24)25(18-4-3-5-20(31)26(18)32)29(36)19-9-6-15(30)10-23(19)35-28(29)38/h3-11,14,24-25,27,37H,12-13,33H2,1-2H3,(H,35,38)/t24-,25-,27+,29+/m0/s1
InChIKeyUVJAIJFRNVFRBK-OFPSWZBWSA-N
XLogP5.95
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.47
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CN1[C@H]2CC(c3ccc(O)cc3N)=N[C@H]2[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of (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?
The InChIKey is UVJAIJFRNVFRBK-OFPSWZBWSA-N. The full InChI is InChI=1S/C29H27Cl2FN4O2/c1-14(2)13-36-24-12-22(17-8-7-16(37)11-21(17)33)34-27(24)25(18-4-3-5-20(31)26(18)32)29(36)19-9-6-15(30)10-23(19)35-28(29)38/h3-11,14,24-25,27,37H,12-13,33H2,1-2H3,(H,35,38)/t24-,25-,27+,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 553.47 g/mol, XLogP of 5.95, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163553967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).