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

C32H28N2O2 — CID 1381894

IUPAC1-[(4bS,9bS)-10-acetyl-3,8-dimethyl-4b,9b-diphenylindolo[3,2-b]indol-5-yl]ethanone
SMILESCC(=O)N1c2ccc(C)cc2[C@]2(c3ccccc3)N(C(C)=O)c3ccc(C)cc3[C@]12c1ccccc1
InChIInChI=1S/C32H28N2O2/c1-21-15-17-29-27(19-21)31(25-11-7-5-8-12-25)32(33(29)23(3)35,26-13-9-6-10-14-26)28-20-22(2)16-18-30(28)34(31)24(4)36/h5-20H,1-4H3/t31-,32-/m0/s1
InChIKeyVTVRVLXGDMBGTQ-ACHIHNKUSA-N
MW472.59 g/mol
LogP6.22
Rot. Bonds2

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

1-[(4bS,9bS)-10-acetyl-3,8-dimethyl-4b,9b-diphenylindolo[3,2-b]indol-5-yl]ethanone (PubChem CID 1381894) has the molecular formula C32H28N2O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 1-[(4bS,9bS)-10-acetyl-3,8-dimethyl-4b,9b-diphenylindolo[3,2-b]indol-5-yl]ethanone.

Molecular Properties

Compound Name1-[(4bS,9bS)-10-acetyl-3,8-dimethyl-4b,9b-diphenylindolo[3,2-b]indol-5-yl]ethanone
PubChem CID1381894
Molecular FormulaC32H28N2O2
Molecular Weight472.59 g/mol
Exact Mass472.22
IUPAC Name1-[(4bS,9bS)-10-acetyl-3,8-dimethyl-4b,9b-diphenylindolo[3,2-b]indol-5-yl]ethanone
SMILESCC(=O)N1c2ccc(C)cc2[C@]2(c3ccccc3)N(C(C)=O)c3ccc(C)cc3[C@]12c1ccccc1
InChIInChI=1S/C32H28N2O2/c1-21-15-17-29-27(19-21)31(25-11-7-5-8-12-25)32(33(29)23(3)35,26-13-9-6-10-14-26)28-20-22(2)16-18-30(28)34(31)24(4)36/h5-20H,1-4H3/t31-,32-/m0/s1
InChIKeyVTVRVLXGDMBGTQ-ACHIHNKUSA-N
XLogP6.22
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

1-(10-acetyl-3,8-dichloro-4b,9b-diphenylindolo[3,2-b]indol-5-yl)ethanone
CID 4637481
1-[(4bS,9bS)-10-acetyl-2,8-dibromo-4b,9b-diphenylindolo[3,2-b]indol-5-yl]ethanone
CID 98169000
1-[3-chloro-8-(iodomethyl)-8-phenyl-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]ethanone
CID 102466798
1-[8-(iodomethyl)-8-phenyl-7-azabicyclo[4.2.0]octa-1,3,5-trien-7-yl]ethanone
CID 102070490
N-(1,5-dimethyl-2-oxo-3-phenylindol-3-yl)prop-2-enamide
CID 57380401
1-(3,3,5-trimethyl-2H-indol-1-yl)ethanone
CID 18684894
2-piperidin-1-ium-1-yl-1-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)ethanone chloride
CID 44664328
1,3-benzodioxol-5-yl-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)methanone
CID 3710122
2-[2-oxo-2-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2866010
tert-butyl (3S)-5-methyl-2-oxo-3-phenyl-3-phenylsulfanylindole-1-carboxylate
CID 132530946
tert-butyl (3S)-5-methyl-2-oxo-3-phenyl-3-(trifluoromethylsulfanyl)indole-1-carboxylate
CID 102236027
1-[4-(bromomethyl)-2,2,6-trimethylquinolin-1-yl]ethanone
CID 54493434

Frequently Asked Questions

What is the IUPAC name of 1-[(4bS,9bS)-10-acetyl-3,8-dimethyl-4b,9b-diphenylindolo[3,2-b]indol-5-yl]ethanone?
The IUPAC name of 1-[(4bS,9bS)-10-acetyl-3,8-dimethyl-4b,9b-diphenylindolo[3,2-b]indol-5-yl]ethanone (CID 1381894) is 1-[(4bS,9bS)-10-acetyl-3,8-dimethyl-4b,9b-diphenylindolo[3,2-b]indol-5-yl]ethanone.
What is the SMILES notation for 1-[(4bS,9bS)-10-acetyl-3,8-dimethyl-4b,9b-diphenylindolo[3,2-b]indol-5-yl]ethanone?
The canonical SMILES for 1-[(4bS,9bS)-10-acetyl-3,8-dimethyl-4b,9b-diphenylindolo[3,2-b]indol-5-yl]ethanone is CC(=O)N1c2ccc(C)cc2[C@]2(c3ccccc3)N(C(C)=O)c3ccc(C)cc3[C@]12c1ccccc1.
What is the InChIKey of 1-[(4bS,9bS)-10-acetyl-3,8-dimethyl-4b,9b-diphenylindolo[3,2-b]indol-5-yl]ethanone?
The InChIKey is VTVRVLXGDMBGTQ-ACHIHNKUSA-N. The full InChI is InChI=1S/C32H28N2O2/c1-21-15-17-29-27(19-21)31(25-11-7-5-8-12-25)32(33(29)23(3)35,26-13-9-6-10-14-26)28-20-22(2)16-18-30(28)34(31)24(4)36/h5-20H,1-4H3/t31-,32-/m0/s1.
What are the key properties of 1-[(4bS,9bS)-10-acetyl-3,8-dimethyl-4b,9b-diphenylindolo[3,2-b]indol-5-yl]ethanone?
1-[(4bS,9bS)-10-acetyl-3,8-dimethyl-4b,9b-diphenylindolo[3,2-b]indol-5-yl]ethanone has a molecular weight of 472.59 g/mol, XLogP of 6.22, 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-3,8-dimethyl-4b,9b-diphenylindolo[3,2-b]indol-5-yl]ethanone is sourced from PubChem (CID 1381894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).