(1R,3S,3aS,9bS)-3-(4-bromophenyl)-1'-phenylspiro[2,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione

C30H21BrN2O3 — CID 155937318

IUPAC(1R,3S,3aS,9bS)-3-(4-bromophenyl)-1'-phenylspiro[2,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione
SMILESO=C1Oc2ccccc2[C@@H]2[C@H]1[C@@H](c1ccc(Br)cc1)N[C@]21C(=O)N(c2ccccc2)c2ccccc21
InChIInChI=1S/C30H21BrN2O3/c31-19-16-14-18(15-17-19)27-25-26(21-10-4-7-13-24(21)36-28(25)34)30(32-27)22-11-5-6-12-23(22)33(29(30)35)20-8-2-1-3-9-20/h1-17,25-27,32H/t25-,26+,27+,30-/m0/s1
InChIKeyPURCKRNBZSPTAR-TXQUNOLYSA-N
MW537.41 g/mol
LogP5.99
Rot. Bonds2

About (1R,3S,3aS,9bS)-3-(4-bromophenyl)-1'-phenylspiro[2,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione

(1R,3S,3aS,9bS)-3-(4-bromophenyl)-1'-phenylspiro[2,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione (PubChem CID 155937318) has the molecular formula C30H21BrN2O3 and a molecular weight of 537.41 g/mol. Its IUPAC name is (1R,3S,3aS,9bS)-3-(4-bromophenyl)-1'-phenylspiro[2,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione.

Molecular Properties

Compound Name(1R,3S,3aS,9bS)-3-(4-bromophenyl)-1'-phenylspiro[2,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione
PubChem CID155937318
Molecular FormulaC30H21BrN2O3
Molecular Weight537.41 g/mol
Exact Mass536.07
IUPAC Name(1R,3S,3aS,9bS)-3-(4-bromophenyl)-1'-phenylspiro[2,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione
SMILESO=C1Oc2ccccc2[C@@H]2[C@H]1[C@@H](c1ccc(Br)cc1)N[C@]21C(=O)N(c2ccccc2)c2ccccc21
InChIInChI=1S/C30H21BrN2O3/c31-19-16-14-18(15-17-19)27-25-26(21-10-4-7-13-24(21)36-28(25)34)30(32-27)22-11-5-6-12-23(22)33(29(30)35)20-8-2-1-3-9-20/h1-17,25-27,32H/t25-,26+,27+,30-/m0/s1
InChIKeyPURCKRNBZSPTAR-TXQUNOLYSA-N
XLogP5.99
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.41
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3S,3aS,9bS)-3-(4-bromophenyl)-1'-phenylspiro[2,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,3S,3aS,9bS)-3-(4-bromophenyl)-1'-methylspiro[2,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione
CID 155937324
(1R,3aR,9bS)-8-methoxy-1'-phenyl-3-sulfanylidenespiro[3a,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione
CID 146161901
(1S,3aS,9bR)-1'-methyl-3-sulfanylidenespiro[3a,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione
CID 146161893
(3R,3aS,6aR)-3-(4-bromophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 42100365
(15R,19R)-17-(4-bromophenyl)-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1355303
(1S,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione
CID 7730187
(1R,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione
CID 6541116
(2S,6S,7S,9R,13S,14R)-7,14-bis(4-bromophenyl)-4,11-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 100817543
(6S,7R)-6,7-bis(4-bromophenyl)-3-phenyl-1,3-diazepane-2,4-dione
CID 102227392
(3S,3aS,6aS)-5-(4-bromophenyl)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 41066945
(3R,3aS,6aR)-5-(4-bromophenyl)-3-(4-tert-butylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27739460
(3R,3aR,6aR)-5-(4-bromophenyl)-3-(4-tert-butylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98360487

Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aS,9bS)-3-(4-bromophenyl)-1'-phenylspiro[2,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione?
The IUPAC name of (1R,3S,3aS,9bS)-3-(4-bromophenyl)-1'-phenylspiro[2,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione (CID 155937318) is (1R,3S,3aS,9bS)-3-(4-bromophenyl)-1'-phenylspiro[2,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione.
What is the SMILES notation for (1R,3S,3aS,9bS)-3-(4-bromophenyl)-1'-phenylspiro[2,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione?
The canonical SMILES for (1R,3S,3aS,9bS)-3-(4-bromophenyl)-1'-phenylspiro[2,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione is O=C1Oc2ccccc2[C@@H]2[C@H]1[C@@H](c1ccc(Br)cc1)N[C@]21C(=O)N(c2ccccc2)c2ccccc21.
What is the InChIKey of (1R,3S,3aS,9bS)-3-(4-bromophenyl)-1'-phenylspiro[2,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione?
The InChIKey is PURCKRNBZSPTAR-TXQUNOLYSA-N. The full InChI is InChI=1S/C30H21BrN2O3/c31-19-16-14-18(15-17-19)27-25-26(21-10-4-7-13-24(21)36-28(25)34)30(32-27)22-11-5-6-12-23(22)33(29(30)35)20-8-2-1-3-9-20/h1-17,25-27,32H/t25-,26+,27+,30-/m0/s1.
What are the key properties of (1R,3S,3aS,9bS)-3-(4-bromophenyl)-1'-phenylspiro[2,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione?
(1R,3S,3aS,9bS)-3-(4-bromophenyl)-1'-phenylspiro[2,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione has a molecular weight of 537.41 g/mol, XLogP of 5.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,3aS,9bS)-3-(4-bromophenyl)-1'-phenylspiro[2,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione is sourced from PubChem (CID 155937318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).