1-[(4bS,9bS)-10-acetyl-2,8-dibromo-4b,9b-diphenylindolo[3,2-b]indol-5-yl]ethanone

C30H22Br2N2O2 — CID 98169000

IUPAC1-[(4bS,9bS)-10-acetyl-2,8-dibromo-4b,9b-diphenylindolo[3,2-b]indol-5-yl]ethanone
SMILESCC(=O)N1c2ccc(Br)cc2[C@]2(c3ccccc3)N(C(C)=O)c3cc(Br)ccc3[C@]12c1ccccc1
InChIInChI=1S/C30H22Br2N2O2/c1-19(35)33-27-16-14-23(31)17-26(27)30(22-11-7-4-8-12-22)29(33,21-9-5-3-6-10-21)25-15-13-24(32)18-28(25)34(30)20(2)36/h3-18H,1-2H3/t29-,30-/m0/s1
InChIKeyQFCAYKRRTKJUKA-KYJUHHDHSA-N
MW602.33 g/mol
LogP7.13
Rot. Bonds2

About 1-[(4bS,9bS)-10-acetyl-2,8-dibromo-4b,9b-diphenylindolo[3,2-b]indol-5-yl]ethanone

1-[(4bS,9bS)-10-acetyl-2,8-dibromo-4b,9b-diphenylindolo[3,2-b]indol-5-yl]ethanone (PubChem CID 98169000) has the molecular formula C30H22Br2N2O2 and a molecular weight of 602.33 g/mol. Its IUPAC name is 1-[(4bS,9bS)-10-acetyl-2,8-dibromo-4b,9b-diphenylindolo[3,2-b]indol-5-yl]ethanone.

Molecular Properties

Compound Name1-[(4bS,9bS)-10-acetyl-2,8-dibromo-4b,9b-diphenylindolo[3,2-b]indol-5-yl]ethanone
PubChem CID98169000
Molecular FormulaC30H22Br2N2O2
Molecular Weight602.33 g/mol
Exact Mass600.00
IUPAC Name1-[(4bS,9bS)-10-acetyl-2,8-dibromo-4b,9b-diphenylindolo[3,2-b]indol-5-yl]ethanone
SMILESCC(=O)N1c2ccc(Br)cc2[C@]2(c3ccccc3)N(C(C)=O)c3cc(Br)ccc3[C@]12c1ccccc1
InChIInChI=1S/C30H22Br2N2O2/c1-19(35)33-27-16-14-23(31)17-26(27)30(22-11-7-4-8-12-22)29(33,21-9-5-3-6-10-21)25-15-13-24(32)18-28(25)34(30)20(2)36/h3-18H,1-2H3/t29-,30-/m0/s1
InChIKeyQFCAYKRRTKJUKA-KYJUHHDHSA-N
XLogP7.13
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.33
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4bS,9bS)-10-acetyl-3,8-dimethyl-4b,9b-diphenylindolo[3,2-b]indol-5-yl]ethanone
CID 1381894
1-(10-acetyl-3,8-dichloro-4b,9b-diphenylindolo[3,2-b]indol-5-yl)ethanone
CID 4637481
(3S)-3-anilino-5-bromo-1-methyl-3-phenylindol-2-one
CID 135032610
1-[(4S)-4-(4-bromophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone
CID 1068426
(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-(1-phenylcyclopropyl)methanone
CID 133178298
1-[8-(iodomethyl)-8-phenyl-7-azabicyclo[4.2.0]octa-1,3,5-trien-7-yl]ethanone
CID 102070490
1-(6-bromo-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]quinolin-3-yl)ethanone
CID 15711973
1-(7-bromo-2,2-dimethyl-3,4-dihydroquinoxalin-1-yl)ethanone
CID 84643123
(3aS,8bS)-7-bromo-3,4-dimethyl-3a-phenyl-1,2-dihydropyrrolo[2,3-b]indol-8b-ol
CID 162674855
5-bromo-1,3-dimethyl-2H-indole-3-carboxylic acid
CID 156819150
2,6-dibromo-9-methyl-9-phenylfluorene
CID 167225075
(3S)-5-bromo-3-hydroxy-1-methyl-3-[(2S)-1-oxo-1-phenylpropan-2-yl]indol-2-one
CID 7281206

Frequently Asked Questions

What is the IUPAC name of 1-[(4bS,9bS)-10-acetyl-2,8-dibromo-4b,9b-diphenylindolo[3,2-b]indol-5-yl]ethanone?
The IUPAC name of 1-[(4bS,9bS)-10-acetyl-2,8-dibromo-4b,9b-diphenylindolo[3,2-b]indol-5-yl]ethanone (CID 98169000) is 1-[(4bS,9bS)-10-acetyl-2,8-dibromo-4b,9b-diphenylindolo[3,2-b]indol-5-yl]ethanone.
What is the SMILES notation for 1-[(4bS,9bS)-10-acetyl-2,8-dibromo-4b,9b-diphenylindolo[3,2-b]indol-5-yl]ethanone?
The canonical SMILES for 1-[(4bS,9bS)-10-acetyl-2,8-dibromo-4b,9b-diphenylindolo[3,2-b]indol-5-yl]ethanone is CC(=O)N1c2ccc(Br)cc2[C@]2(c3ccccc3)N(C(C)=O)c3cc(Br)ccc3[C@]12c1ccccc1.
What is the InChIKey of 1-[(4bS,9bS)-10-acetyl-2,8-dibromo-4b,9b-diphenylindolo[3,2-b]indol-5-yl]ethanone?
The InChIKey is QFCAYKRRTKJUKA-KYJUHHDHSA-N. The full InChI is InChI=1S/C30H22Br2N2O2/c1-19(35)33-27-16-14-23(31)17-26(27)30(22-11-7-4-8-12-22)29(33,21-9-5-3-6-10-21)25-15-13-24(32)18-28(25)34(30)20(2)36/h3-18H,1-2H3/t29-,30-/m0/s1.
What are the key properties of 1-[(4bS,9bS)-10-acetyl-2,8-dibromo-4b,9b-diphenylindolo[3,2-b]indol-5-yl]ethanone?
1-[(4bS,9bS)-10-acetyl-2,8-dibromo-4b,9b-diphenylindolo[3,2-b]indol-5-yl]ethanone has a molecular weight of 602.33 g/mol, XLogP of 7.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4bS,9bS)-10-acetyl-2,8-dibromo-4b,9b-diphenylindolo[3,2-b]indol-5-yl]ethanone is sourced from PubChem (CID 98169000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).