(1S,3S,3aS,6aR)-5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione

C31H24ClF3N4O3 — CID 98217885

IUPAC(1S,3S,3aS,6aR)-5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione
SMILESCC(C)C[C@@H]1N[C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@@H]12
InChIInChI=1S/C31H24ClF3N4O3/c1-15(2)13-21-24-25(28(42)38(27(24)41)23-14-16(31(33,34)35)11-12-19(23)32)30(37-21)18-8-4-6-10-22(18)39-26(40)17-7-3-5-9-20(17)36-29(30)39/h3-12,14-15,21,24-25,37H,13H2,1-2H3/t21-,24-,25+,30+/m0/s1
InChIKeyZODSENOKEKNKAW-OBWDDDHRSA-N
MW593.01 g/mol
LogP5.44
Rot. Bonds3

About (1S,3S,3aS,6aR)-5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione

(1S,3S,3aS,6aR)-5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione (PubChem CID 98217885) has the molecular formula C31H24ClF3N4O3 and a molecular weight of 593.01 g/mol. Its IUPAC name is (1S,3S,3aS,6aR)-5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione.

Molecular Properties

Compound Name(1S,3S,3aS,6aR)-5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione
PubChem CID98217885
Molecular FormulaC31H24ClF3N4O3
Molecular Weight593.01 g/mol
Exact Mass592.15
IUPAC Name(1S,3S,3aS,6aR)-5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione
SMILESCC(C)C[C@@H]1N[C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@@H]12
InChIInChI=1S/C31H24ClF3N4O3/c1-15(2)13-21-24-25(28(42)38(27(24)41)23-14-16(31(33,34)35)11-12-19(23)32)30(37-21)18-8-4-6-10-22(18)39-26(40)17-7-3-5-9-20(17)36-29(30)39/h3-12,14-15,21,24-25,37H,13H2,1-2H3/t21-,24-,25+,30+/m0/s1
InChIKeyZODSENOKEKNKAW-OBWDDDHRSA-N
XLogP5.44
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.01
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,3S,3aS,6aR)-5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,3aS,6aR)-5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione?
The IUPAC name of (1S,3S,3aS,6aR)-5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione (CID 98217885) is (1S,3S,3aS,6aR)-5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione.
What is the SMILES notation for (1S,3S,3aS,6aR)-5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione?
The canonical SMILES for (1S,3S,3aS,6aR)-5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione is CC(C)C[C@@H]1N[C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@@H]12.
What is the InChIKey of (1S,3S,3aS,6aR)-5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione?
The InChIKey is ZODSENOKEKNKAW-OBWDDDHRSA-N. The full InChI is InChI=1S/C31H24ClF3N4O3/c1-15(2)13-21-24-25(28(42)38(27(24)41)23-14-16(31(33,34)35)11-12-19(23)32)30(37-21)18-8-4-6-10-22(18)39-26(40)17-7-3-5-9-20(17)36-29(30)39/h3-12,14-15,21,24-25,37H,13H2,1-2H3/t21-,24-,25+,30+/m0/s1.
What are the key properties of (1S,3S,3aS,6aR)-5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione?
(1S,3S,3aS,6aR)-5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione has a molecular weight of 593.01 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,3aS,6aR)-5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione is sourced from PubChem (CID 98217885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).