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

C25H19BrN2O3 — CID 155937324

IUPAC(1R,3S,3aS,9bS)-3-(4-bromophenyl)-1'-methylspiro[2,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione
SMILESCN1C(=O)[C@]2(N[C@H](c3ccc(Br)cc3)[C@H]3C(=O)Oc4ccccc4[C@H]32)c2ccccc21
InChIInChI=1S/C25H19BrN2O3/c1-28-18-8-4-3-7-17(18)25(24(28)30)21-16-6-2-5-9-19(16)31-23(29)20(21)22(27-25)14-10-12-15(26)13-11-14/h2-13,20-22,27H,1H3/t20-,21+,22+,25-/m0/s1
InChIKeyJYSXJYJMASHPNJ-OUMCCJGNSA-N
MW475.34 g/mol
LogP4.28
Rot. Bonds1

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

(1R,3S,3aS,9bS)-3-(4-bromophenyl)-1'-methylspiro[2,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione (PubChem CID 155937324) has the molecular formula C25H19BrN2O3 and a molecular weight of 475.34 g/mol. Its IUPAC name is (1R,3S,3aS,9bS)-3-(4-bromophenyl)-1'-methylspiro[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'-methylspiro[2,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione
PubChem CID155937324
Molecular FormulaC25H19BrN2O3
Molecular Weight475.34 g/mol
Exact Mass474.06
IUPAC Name(1R,3S,3aS,9bS)-3-(4-bromophenyl)-1'-methylspiro[2,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione
SMILESCN1C(=O)[C@]2(N[C@H](c3ccc(Br)cc3)[C@H]3C(=O)Oc4ccccc4[C@H]32)c2ccccc21
InChIInChI=1S/C25H19BrN2O3/c1-28-18-8-4-3-7-17(18)25(24(28)30)21-16-6-2-5-9-19(16)31-23(29)20(21)22(27-25)14-10-12-15(26)13-11-14/h2-13,20-22,27H,1H3/t20-,21+,22+,25-/m0/s1
InChIKeyJYSXJYJMASHPNJ-OUMCCJGNSA-N
XLogP4.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.34
LogP ≤ 54.28
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'-methylspiro[2,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione with MolForge

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Related Compounds

(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
(1S,3aS,9bR)-1'-methyl-3-sulfanylidenespiro[3a,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione
CID 146161893
(3S,3'S,4'S,5'R)-4'-acetyl-1,3'-dimethyl-5'-phenylspiro[indole-3,2'-pyrrolidine]-2-one
CID 138967215
methyl (2'R,3S,3'S,4'S)-2'-(3-bromophenyl)-1,4'-dimethyl-2-oxospiro[indole-3,5'-pyrrolidine]-3'-carboxylate
CID 138967195
(2S,3S)-2-acetyl-1'-methylspiro[2,4-dihydro-1,4-benzoxazine-3,3'-indole]-2'-one
CID 102497492
(5S,10bR)-2-(4-bromophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-indole]-2'-one
CID 175663530
1,3',3'-trimethylspiro[indole-3,2'-oxirane]-2-one
CID 102309588
methyl 1'-methyl-2'-oxospiro[1,3-dihydroindole-2,3'-indole]-3-carboxylate
CID 102101964
methyl (2'R,3S,3'S,4'S)-2'-(furan-2-yl)-1,4'-dimethyl-2-oxospiro[indole-3,5'-pyrrolidine]-3'-carboxylate
CID 138967201
(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
(1R,3aS,9bS)-1'-methyl-3a-nitro-3-sulfanylidenespiro[4,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2'-one
CID 102369357

Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aS,9bS)-3-(4-bromophenyl)-1'-methylspiro[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'-methylspiro[2,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione (CID 155937324) is (1R,3S,3aS,9bS)-3-(4-bromophenyl)-1'-methylspiro[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'-methylspiro[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'-methylspiro[2,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione is CN1C(=O)[C@]2(N[C@H](c3ccc(Br)cc3)[C@H]3C(=O)Oc4ccccc4[C@H]32)c2ccccc21.
What is the InChIKey of (1R,3S,3aS,9bS)-3-(4-bromophenyl)-1'-methylspiro[2,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione?
The InChIKey is JYSXJYJMASHPNJ-OUMCCJGNSA-N. The full InChI is InChI=1S/C25H19BrN2O3/c1-28-18-8-4-3-7-17(18)25(24(28)30)21-16-6-2-5-9-19(16)31-23(29)20(21)22(27-25)14-10-12-15(26)13-11-14/h2-13,20-22,27H,1H3/t20-,21+,22+,25-/m0/s1.
What are the key properties of (1R,3S,3aS,9bS)-3-(4-bromophenyl)-1'-methylspiro[2,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione?
(1R,3S,3aS,9bS)-3-(4-bromophenyl)-1'-methylspiro[2,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione has a molecular weight of 475.34 g/mol, XLogP of 4.28, 1 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'-methylspiro[2,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione is sourced from PubChem (CID 155937324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).