5'-bromo-11a-hydroxy-1'-methyl-8,10-diphenylspiro[6a,11-dihydrochromeno[3,4-f]indazole-7,3'-indole]-2',6-dione

C34H24BrN3O4 — CID 102297870

IUPAC5'-bromo-11a-hydroxy-1'-methyl-8,10-diphenylspiro[6a,11-dihydrochromeno[3,4-f]indazole-7,3'-indole]-2',6-dione
SMILESCN1C(=O)C2(c3cc(Br)ccc31)c1c(-c3ccccc3)nn(-c3ccccc3)c1CC1(O)c3ccccc3OC(=O)C12
InChIInChI=1S/C34H24BrN3O4/c1-37-25-17-16-21(35)18-24(25)34(32(37)40)28-26(19-33(41)23-14-8-9-15-27(23)42-31(39)30(33)34)38(22-12-6-3-7-13-22)36-29(28)20-10-4-2-5-11-20/h2-18,30,41H,19H2,1H3
InChIKeyZZEGMFLFWZTPOQ-UHFFFAOYSA-N
MW618.49 g/mol
LogP5.54
Rot. Bonds2

About 5'-bromo-11a-hydroxy-1'-methyl-8,10-diphenylspiro[6a,11-dihydrochromeno[3,4-f]indazole-7,3'-indole]-2',6-dione

5'-bromo-11a-hydroxy-1'-methyl-8,10-diphenylspiro[6a,11-dihydrochromeno[3,4-f]indazole-7,3'-indole]-2',6-dione (PubChem CID 102297870) has the molecular formula C34H24BrN3O4 and a molecular weight of 618.49 g/mol. Its IUPAC name is 5'-bromo-11a-hydroxy-1'-methyl-8,10-diphenylspiro[6a,11-dihydrochromeno[3,4-f]indazole-7,3'-indole]-2',6-dione.

Molecular Properties

Compound Name5'-bromo-11a-hydroxy-1'-methyl-8,10-diphenylspiro[6a,11-dihydrochromeno[3,4-f]indazole-7,3'-indole]-2',6-dione
PubChem CID102297870
Molecular FormulaC34H24BrN3O4
Molecular Weight618.49 g/mol
Exact Mass617.10
IUPAC Name5'-bromo-11a-hydroxy-1'-methyl-8,10-diphenylspiro[6a,11-dihydrochromeno[3,4-f]indazole-7,3'-indole]-2',6-dione
SMILESCN1C(=O)C2(c3cc(Br)ccc31)c1c(-c3ccccc3)nn(-c3ccccc3)c1CC1(O)c3ccccc3OC(=O)C12
InChIInChI=1S/C34H24BrN3O4/c1-37-25-17-16-21(35)18-24(25)34(32(37)40)28-26(19-33(41)23-14-8-9-15-27(23)42-31(39)30(33)34)38(22-12-6-3-7-13-22)36-29(28)20-10-4-2-5-11-20/h2-18,30,41H,19H2,1H3
InChIKeyZZEGMFLFWZTPOQ-UHFFFAOYSA-N
XLogP5.54
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.49
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 7394145
(3R)-5-bromo-3-hydroxy-1-methyl-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one
CID 7410847
(3S)-5-bromo-3-hydroxy-1-methyl-3-[(2S)-1-oxo-1-phenylpropan-2-yl]indol-2-one
CID 7281206
methyl 5'-bromo-1'-methyl-2'-oxospiro[3H-furan-2,3'-indole]-4-carboxylate
CID 71560337
(3S)-5-bromo-3-hydroxy-1-methyl-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one
CID 93045541
(3R)-5-bromo-3-hydroxy-1-methyl-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one
CID 93045540
(3R)-5-bromo-3-hydroxy-1-methyl-3-(2-methylprop-2-enyl)indol-2-one
CID 102579901
(1R,8S)-1,3,5-triphenyl-4,5-diazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaene
CID 11796602
(5R,6S)-5'-bromo-1'-methyl-6-phenylspiro[6H-indolizine-5,3'-indole]-2'-one
CID 122394633
(3S)-3-anilino-5-bromo-1-methyl-3-phenylindol-2-one
CID 135032610
1'-bromo-8-methyl-13,15-diphenylspiro[8,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaene-11,3'-indole]-2',9-dione
CID 136811997

Frequently Asked Questions

What is the IUPAC name of 5'-bromo-11a-hydroxy-1'-methyl-8,10-diphenylspiro[6a,11-dihydrochromeno[3,4-f]indazole-7,3'-indole]-2',6-dione?
The IUPAC name of 5'-bromo-11a-hydroxy-1'-methyl-8,10-diphenylspiro[6a,11-dihydrochromeno[3,4-f]indazole-7,3'-indole]-2',6-dione (CID 102297870) is 5'-bromo-11a-hydroxy-1'-methyl-8,10-diphenylspiro[6a,11-dihydrochromeno[3,4-f]indazole-7,3'-indole]-2',6-dione.
What is the SMILES notation for 5'-bromo-11a-hydroxy-1'-methyl-8,10-diphenylspiro[6a,11-dihydrochromeno[3,4-f]indazole-7,3'-indole]-2',6-dione?
The canonical SMILES for 5'-bromo-11a-hydroxy-1'-methyl-8,10-diphenylspiro[6a,11-dihydrochromeno[3,4-f]indazole-7,3'-indole]-2',6-dione is CN1C(=O)C2(c3cc(Br)ccc31)c1c(-c3ccccc3)nn(-c3ccccc3)c1CC1(O)c3ccccc3OC(=O)C12.
What is the InChIKey of 5'-bromo-11a-hydroxy-1'-methyl-8,10-diphenylspiro[6a,11-dihydrochromeno[3,4-f]indazole-7,3'-indole]-2',6-dione?
The InChIKey is ZZEGMFLFWZTPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24BrN3O4/c1-37-25-17-16-21(35)18-24(25)34(32(37)40)28-26(19-33(41)23-14-8-9-15-27(23)42-31(39)30(33)34)38(22-12-6-3-7-13-22)36-29(28)20-10-4-2-5-11-20/h2-18,30,41H,19H2,1H3.
What are the key properties of 5'-bromo-11a-hydroxy-1'-methyl-8,10-diphenylspiro[6a,11-dihydrochromeno[3,4-f]indazole-7,3'-indole]-2',6-dione?
5'-bromo-11a-hydroxy-1'-methyl-8,10-diphenylspiro[6a,11-dihydrochromeno[3,4-f]indazole-7,3'-indole]-2',6-dione has a molecular weight of 618.49 g/mol, XLogP of 5.54, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-bromo-11a-hydroxy-1'-methyl-8,10-diphenylspiro[6a,11-dihydrochromeno[3,4-f]indazole-7,3'-indole]-2',6-dione is sourced from PubChem (CID 102297870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).