(1'S,2'R,3S,10'aS)-1'-phenyl-2'-[(E)-3-phenylprop-2-enoyl]spiro[1H-indole-3,3'-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline]-2-one;(1'R,2'S,3R,10'aR)-1'-phenyl-2'-[(E)-3-phenylprop-2-enoyl]spiro[1H-indole-3,3'-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline]-2-one

C68H56N4O4 — CID 139072780

IUPAC(1'S,2'R,3S,10'aS)-1'-phenyl-2'-[(E)-3-phenylprop-2-enoyl]spiro[1H-indole-3,3'-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline]-2-one;(1'R,2'S,3R,10'aR)-1'-phenyl-2'-[(E)-3-phenylprop-2-enoyl]spiro[1H-indole-3,3'-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline]-2-one
SMILESO=C(/C=C/c1ccccc1)[C@@H]1[C@@H](c2ccccc2)[C@@H]2Cc3ccccc3CN2[C@@]12C(=O)Nc1ccccc12.O=C(/C=C/c1ccccc1)[C@H]1[C@H](c2ccccc2)[C@H]2Cc3ccccc3CN2[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/2C34H28N2O2/c2*37-30(20-19-23-11-3-1-4-12-23)32-31(24-13-5-2-6-14-24)29-21-25-15-7-8-16-26(25)22-36(29)34(32)27-17-9-10-18-28(27)35-33(34)38/h2*1-20,29,31-32H,21-22H2,(H,35,38)/b2*20-19+/t2*29-,31-,32+,34+/m10/s1
InChIKeyQXBIZFHBMJAYBJ-RZUKBGKYSA-N
MW993.22 g/mol
LogP11.91
Rot. Bonds8

About (1'S,2'R,3S,10'aS)-1'-phenyl-2'-[(E)-3-phenylprop-2-enoyl]spiro[1H-indole-3,3'-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline]-2-one;(1'R,2'S,3R,10'aR)-1'-phenyl-2'-[(E)-3-phenylprop-2-enoyl]spiro[1H-indole-3,3'-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline]-2-one

(1'S,2'R,3S,10'aS)-1'-phenyl-2'-[(E)-3-phenylprop-2-enoyl]spiro[1H-indole-3,3'-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline]-2-one;(1'R,2'S,3R,10'aR)-1'-phenyl-2'-[(E)-3-phenylprop-2-enoyl]spiro[1H-indole-3,3'-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline]-2-one (PubChem CID 139072780) has the molecular formula C68H56N4O4 and a molecular weight of 993.22 g/mol. Its IUPAC name is (1'S,2'R,3S,10'aS)-1'-phenyl-2'-[(E)-3-phenylprop-2-enoyl]spiro[1H-indole-3,3'-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline]-2-one;(1'R,2'S,3R,10'aR)-1'-phenyl-2'-[(E)-3-phenylprop-2-enoyl]spiro[1H-indole-3,3'-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline]-2-one.

Molecular Properties

Compound Name(1'S,2'R,3S,10'aS)-1'-phenyl-2'-[(E)-3-phenylprop-2-enoyl]spiro[1H-indole-3,3'-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline]-2-one;(1'R,2'S,3R,10'aR)-1'-phenyl-2'-[(E)-3-phenylprop-2-enoyl]spiro[1H-indole-3,3'-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline]-2-one
PubChem CID139072780
Molecular FormulaC68H56N4O4
Molecular Weight993.22 g/mol
Exact Mass992.43
IUPAC Name(1'S,2'R,3S,10'aS)-1'-phenyl-2'-[(E)-3-phenylprop-2-enoyl]spiro[1H-indole-3,3'-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline]-2-one;(1'R,2'S,3R,10'aR)-1'-phenyl-2'-[(E)-3-phenylprop-2-enoyl]spiro[1H-indole-3,3'-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline]-2-one
SMILESO=C(/C=C/c1ccccc1)[C@@H]1[C@@H](c2ccccc2)[C@@H]2Cc3ccccc3CN2[C@@]12C(=O)Nc1ccccc12.O=C(/C=C/c1ccccc1)[C@H]1[C@H](c2ccccc2)[C@H]2Cc3ccccc3CN2[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/2C34H28N2O2/c2*37-30(20-19-23-11-3-1-4-12-23)32-31(24-13-5-2-6-14-24)29-21-25-15-7-8-16-26(25)22-36(29)34(32)27-17-9-10-18-28(27)35-33(34)38/h2*1-20,29,31-32H,21-22H2,(H,35,38)/b2*20-19+/t2*29-,31-,32+,34+/m10/s1
InChIKeyQXBIZFHBMJAYBJ-RZUKBGKYSA-N
XLogP11.91
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.22
LogP ≤ 511.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1'S,2'R,3S,10'aS)-1'-phenyl-2'-[(E)-3-phenylprop-2-enoyl]spiro[1H-indole-3,3'-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline]-2-one;(1'R,2'S,3R,10'aR)-1'-phenyl-2'-[(E)-3-phenylprop-2-enoyl]spiro[1H-indole-3,3'-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline]-2-one with MolForge

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Related Compounds

(6R,7S)-6-benzoyl-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 122396813
(5S,6R,7R,8S)-6-(4-fluorobenzoyl)-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 125118304
(3S,6'S,7'S,7'aS)-6'-(4-methylbenzoyl)-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 98363411
6-benzoyl-7-(4-methylphenyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 154732404
6-(3-bromobenzoyl)-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 154732412
(3S,6'S,7'S,7'aS)-6'-(1,3-benzodioxole-5-carbonyl)-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 98654937
CID 101205928
CID 101205928
6'-benzoyl-5-methyl-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 4886448
3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1H-indol-2-one
CID 2898049
(3S,6'R,7'R,7'aS)-6'-(4-fluorobenzoyl)-7'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 41034979
(3S,6'S,7'S,7'aS)-6'-(4-fluorobenzoyl)-7'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 51715688
(3S,6'S,7'S,7'aS)-6'-(4-methylbenzoyl)-7'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 98654898

Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,3S,10'aS)-1'-phenyl-2'-[(E)-3-phenylprop-2-enoyl]spiro[1H-indole-3,3'-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline]-2-one;(1'R,2'S,3R,10'aR)-1'-phenyl-2'-[(E)-3-phenylprop-2-enoyl]spiro[1H-indole-3,3'-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline]-2-one?
The IUPAC name of (1'S,2'R,3S,10'aS)-1'-phenyl-2'-[(E)-3-phenylprop-2-enoyl]spiro[1H-indole-3,3'-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline]-2-one;(1'R,2'S,3R,10'aR)-1'-phenyl-2'-[(E)-3-phenylprop-2-enoyl]spiro[1H-indole-3,3'-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline]-2-one (CID 139072780) is (1'S,2'R,3S,10'aS)-1'-phenyl-2'-[(E)-3-phenylprop-2-enoyl]spiro[1H-indole-3,3'-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline]-2-one;(1'R,2'S,3R,10'aR)-1'-phenyl-2'-[(E)-3-phenylprop-2-enoyl]spiro[1H-indole-3,3'-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline]-2-one.
What is the SMILES notation for (1'S,2'R,3S,10'aS)-1'-phenyl-2'-[(E)-3-phenylprop-2-enoyl]spiro[1H-indole-3,3'-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline]-2-one;(1'R,2'S,3R,10'aR)-1'-phenyl-2'-[(E)-3-phenylprop-2-enoyl]spiro[1H-indole-3,3'-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline]-2-one?
The canonical SMILES for (1'S,2'R,3S,10'aS)-1'-phenyl-2'-[(E)-3-phenylprop-2-enoyl]spiro[1H-indole-3,3'-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline]-2-one;(1'R,2'S,3R,10'aR)-1'-phenyl-2'-[(E)-3-phenylprop-2-enoyl]spiro[1H-indole-3,3'-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline]-2-one is O=C(/C=C/c1ccccc1)[C@@H]1[C@@H](c2ccccc2)[C@@H]2Cc3ccccc3CN2[C@@]12C(=O)Nc1ccccc12.O=C(/C=C/c1ccccc1)[C@H]1[C@H](c2ccccc2)[C@H]2Cc3ccccc3CN2[C@]12C(=O)Nc1ccccc12.
What is the InChIKey of (1'S,2'R,3S,10'aS)-1'-phenyl-2'-[(E)-3-phenylprop-2-enoyl]spiro[1H-indole-3,3'-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline]-2-one;(1'R,2'S,3R,10'aR)-1'-phenyl-2'-[(E)-3-phenylprop-2-enoyl]spiro[1H-indole-3,3'-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline]-2-one?
The InChIKey is QXBIZFHBMJAYBJ-RZUKBGKYSA-N. The full InChI is InChI=1S/2C34H28N2O2/c2*37-30(20-19-23-11-3-1-4-12-23)32-31(24-13-5-2-6-14-24)29-21-25-15-7-8-16-26(25)22-36(29)34(32)27-17-9-10-18-28(27)35-33(34)38/h2*1-20,29,31-32H,21-22H2,(H,35,38)/b2*20-19+/t2*29-,31-,32+,34+/m10/s1.
What are the key properties of (1'S,2'R,3S,10'aS)-1'-phenyl-2'-[(E)-3-phenylprop-2-enoyl]spiro[1H-indole-3,3'-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline]-2-one;(1'R,2'S,3R,10'aR)-1'-phenyl-2'-[(E)-3-phenylprop-2-enoyl]spiro[1H-indole-3,3'-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline]-2-one?
(1'S,2'R,3S,10'aS)-1'-phenyl-2'-[(E)-3-phenylprop-2-enoyl]spiro[1H-indole-3,3'-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline]-2-one;(1'R,2'S,3R,10'aR)-1'-phenyl-2'-[(E)-3-phenylprop-2-enoyl]spiro[1H-indole-3,3'-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline]-2-one has a molecular weight of 993.22 g/mol, XLogP of 11.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'R,3S,10'aS)-1'-phenyl-2'-[(E)-3-phenylprop-2-enoyl]spiro[1H-indole-3,3'-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline]-2-one;(1'R,2'S,3R,10'aR)-1'-phenyl-2'-[(E)-3-phenylprop-2-enoyl]spiro[1H-indole-3,3'-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline]-2-one is sourced from PubChem (CID 139072780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).