(1S,6Z,7S,8aS)-1'-benzyl-5'-bromo-7-(4-bromophenyl)-6-(1-hydroxyethylidene)spiro[3,7,8,8a-tetrahydro-2H-indolizine-1,3'-indole]-2',5-dione

C30H26Br2N2O3 — CID 71492151

IUPAC(1S,6Z,7S,8aS)-1'-benzyl-5'-bromo-7-(4-bromophenyl)-6-(1-hydroxyethylidene)spiro[3,7,8,8a-tetrahydro-2H-indolizine-1,3'-indole]-2',5-dione
SMILESC/C(O)=C1/C(=O)N2CC[C@@]3(C(=O)N(Cc4ccccc4)c4ccc(Br)cc43)[C@@H]2C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C30H26Br2N2O3/c1-18(35)27-23(20-7-9-21(31)10-8-20)16-26-30(13-14-33(26)28(27)36)24-15-22(32)11-12-25(24)34(29(30)37)17-19-5-3-2-4-6-19/h2-12,15,23,26,35H,13-14,16-17H2,1H3/b27-18-/t23-,26-,30-/m0/s1
InChIKeyNONCAITVBVNDDJ-BCXVOXGZSA-N
MW622.36 g/mol
LogP6.62
Rot. Bonds3

About (1S,6Z,7S,8aS)-1'-benzyl-5'-bromo-7-(4-bromophenyl)-6-(1-hydroxyethylidene)spiro[3,7,8,8a-tetrahydro-2H-indolizine-1,3'-indole]-2',5-dione

(1S,6Z,7S,8aS)-1'-benzyl-5'-bromo-7-(4-bromophenyl)-6-(1-hydroxyethylidene)spiro[3,7,8,8a-tetrahydro-2H-indolizine-1,3'-indole]-2',5-dione (PubChem CID 71492151) has the molecular formula C30H26Br2N2O3 and a molecular weight of 622.36 g/mol. Its IUPAC name is (1S,6Z,7S,8aS)-1'-benzyl-5'-bromo-7-(4-bromophenyl)-6-(1-hydroxyethylidene)spiro[3,7,8,8a-tetrahydro-2H-indolizine-1,3'-indole]-2',5-dione.

Molecular Properties

Compound Name(1S,6Z,7S,8aS)-1'-benzyl-5'-bromo-7-(4-bromophenyl)-6-(1-hydroxyethylidene)spiro[3,7,8,8a-tetrahydro-2H-indolizine-1,3'-indole]-2',5-dione
PubChem CID71492151
Molecular FormulaC30H26Br2N2O3
Molecular Weight622.36 g/mol
Exact Mass620.03
IUPAC Name(1S,6Z,7S,8aS)-1'-benzyl-5'-bromo-7-(4-bromophenyl)-6-(1-hydroxyethylidene)spiro[3,7,8,8a-tetrahydro-2H-indolizine-1,3'-indole]-2',5-dione
SMILESC/C(O)=C1/C(=O)N2CC[C@@]3(C(=O)N(Cc4ccccc4)c4ccc(Br)cc43)[C@@H]2C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C30H26Br2N2O3/c1-18(35)27-23(20-7-9-21(31)10-8-20)16-26-30(13-14-33(26)28(27)36)24-15-22(32)11-12-25(24)34(29(30)37)17-19-5-3-2-4-6-19/h2-12,15,23,26,35H,13-14,16-17H2,1H3/b27-18-/t23-,26-,30-/m0/s1
InChIKeyNONCAITVBVNDDJ-BCXVOXGZSA-N
XLogP6.62
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.36
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-5-bromo-3-hydroxy-3-(hydroxymethyl)indol-2-one
CID 102334862
1-benzyl-5-bromo-3,3-difluoroindol-2-one
CID 102306574
(2'R,3S)-1-benzyl-2'-(4-bromophenyl)-1'-(4-methylphenyl)sulfonylspiro[indole-3,3'-pyrrolidine]-2-one
CID 101007365
(3R)-1-benzyl-5-bromo-3-[2-(2-chlorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 1255841
1-benzyl-5-bromo-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one
CID 3587004
(3S)-1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one
CID 40874559
(2R,5S)-3-benzoyl-1'-benzyl-2-(4-bromophenyl)-4-phenylspiro[1,2-dihydropyrrole-5,3'-indole]-2'-one
CID 177451711
(3R)-1-benzyl-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 27522874
5-bromo-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one
CID 17077782
tert-butyl N-[(3S)-1-benzyl-5-bromo-3-hydroperoxy-2-oxoindol-3-yl]carbamate
CID 132821898
1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one
CID 3883654
(3R)-1-benzyl-5-bromo-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
CID 98168699

Frequently Asked Questions

What is the IUPAC name of (1S,6Z,7S,8aS)-1'-benzyl-5'-bromo-7-(4-bromophenyl)-6-(1-hydroxyethylidene)spiro[3,7,8,8a-tetrahydro-2H-indolizine-1,3'-indole]-2',5-dione?
The IUPAC name of (1S,6Z,7S,8aS)-1'-benzyl-5'-bromo-7-(4-bromophenyl)-6-(1-hydroxyethylidene)spiro[3,7,8,8a-tetrahydro-2H-indolizine-1,3'-indole]-2',5-dione (CID 71492151) is (1S,6Z,7S,8aS)-1'-benzyl-5'-bromo-7-(4-bromophenyl)-6-(1-hydroxyethylidene)spiro[3,7,8,8a-tetrahydro-2H-indolizine-1,3'-indole]-2',5-dione.
What is the SMILES notation for (1S,6Z,7S,8aS)-1'-benzyl-5'-bromo-7-(4-bromophenyl)-6-(1-hydroxyethylidene)spiro[3,7,8,8a-tetrahydro-2H-indolizine-1,3'-indole]-2',5-dione?
The canonical SMILES for (1S,6Z,7S,8aS)-1'-benzyl-5'-bromo-7-(4-bromophenyl)-6-(1-hydroxyethylidene)spiro[3,7,8,8a-tetrahydro-2H-indolizine-1,3'-indole]-2',5-dione is C/C(O)=C1/C(=O)N2CC[C@@]3(C(=O)N(Cc4ccccc4)c4ccc(Br)cc43)[C@@H]2C[C@H]1c1ccc(Br)cc1.
What is the InChIKey of (1S,6Z,7S,8aS)-1'-benzyl-5'-bromo-7-(4-bromophenyl)-6-(1-hydroxyethylidene)spiro[3,7,8,8a-tetrahydro-2H-indolizine-1,3'-indole]-2',5-dione?
The InChIKey is NONCAITVBVNDDJ-BCXVOXGZSA-N. The full InChI is InChI=1S/C30H26Br2N2O3/c1-18(35)27-23(20-7-9-21(31)10-8-20)16-26-30(13-14-33(26)28(27)36)24-15-22(32)11-12-25(24)34(29(30)37)17-19-5-3-2-4-6-19/h2-12,15,23,26,35H,13-14,16-17H2,1H3/b27-18-/t23-,26-,30-/m0/s1.
What are the key properties of (1S,6Z,7S,8aS)-1'-benzyl-5'-bromo-7-(4-bromophenyl)-6-(1-hydroxyethylidene)spiro[3,7,8,8a-tetrahydro-2H-indolizine-1,3'-indole]-2',5-dione?
(1S,6Z,7S,8aS)-1'-benzyl-5'-bromo-7-(4-bromophenyl)-6-(1-hydroxyethylidene)spiro[3,7,8,8a-tetrahydro-2H-indolizine-1,3'-indole]-2',5-dione has a molecular weight of 622.36 g/mol, XLogP of 6.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6Z,7S,8aS)-1'-benzyl-5'-bromo-7-(4-bromophenyl)-6-(1-hydroxyethylidene)spiro[3,7,8,8a-tetrahydro-2H-indolizine-1,3'-indole]-2',5-dione is sourced from PubChem (CID 71492151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).