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

C30H22Cl2N2O2 — CID 4637481

IUPAC1-(10-acetyl-3,8-dichloro-4b,9b-diphenylindolo[3,2-b]indol-5-yl)ethanone
SMILESCC(=O)N1c2ccc(Cl)cc2C2(c3ccccc3)N(C(C)=O)c3ccc(Cl)cc3C12c1ccccc1
InChIInChI=1S/C30H22Cl2N2O2/c1-19(35)33-27-15-13-23(31)17-25(27)30(22-11-7-4-8-12-22)29(33,21-9-5-3-6-10-21)26-18-24(32)14-16-28(26)34(30)20(2)36/h3-18H,1-2H3
InChIKeyIUBMUKQUDADUGR-UHFFFAOYSA-N
MW513.42 g/mol
LogP6.91
Rot. Bonds2

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

1-(10-acetyl-3,8-dichloro-4b,9b-diphenylindolo[3,2-b]indol-5-yl)ethanone (PubChem CID 4637481) has the molecular formula C30H22Cl2N2O2 and a molecular weight of 513.42 g/mol. Its IUPAC name is 1-(10-acetyl-3,8-dichloro-4b,9b-diphenylindolo[3,2-b]indol-5-yl)ethanone.

Molecular Properties

Compound Name1-(10-acetyl-3,8-dichloro-4b,9b-diphenylindolo[3,2-b]indol-5-yl)ethanone
PubChem CID4637481
Molecular FormulaC30H22Cl2N2O2
Molecular Weight513.42 g/mol
Exact Mass512.11
IUPAC Name1-(10-acetyl-3,8-dichloro-4b,9b-diphenylindolo[3,2-b]indol-5-yl)ethanone
SMILESCC(=O)N1c2ccc(Cl)cc2C2(c3ccccc3)N(C(C)=O)c3ccc(Cl)cc3C12c1ccccc1
InChIInChI=1S/C30H22Cl2N2O2/c1-19(35)33-27-15-13-23(31)17-25(27)30(22-11-7-4-8-12-22)29(33,21-9-5-3-6-10-21)26-18-24(32)14-16-28(26)34(30)20(2)36/h3-18H,1-2H3
InChIKeyIUBMUKQUDADUGR-UHFFFAOYSA-N
XLogP6.91
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.42
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(10-acetyl-3,8-dichloro-4b,9b-diphenylindolo[3,2-b]indol-5-yl)ethanone?
The IUPAC name of 1-(10-acetyl-3,8-dichloro-4b,9b-diphenylindolo[3,2-b]indol-5-yl)ethanone (CID 4637481) is 1-(10-acetyl-3,8-dichloro-4b,9b-diphenylindolo[3,2-b]indol-5-yl)ethanone.
What is the SMILES notation for 1-(10-acetyl-3,8-dichloro-4b,9b-diphenylindolo[3,2-b]indol-5-yl)ethanone?
The canonical SMILES for 1-(10-acetyl-3,8-dichloro-4b,9b-diphenylindolo[3,2-b]indol-5-yl)ethanone is CC(=O)N1c2ccc(Cl)cc2C2(c3ccccc3)N(C(C)=O)c3ccc(Cl)cc3C12c1ccccc1.
What is the InChIKey of 1-(10-acetyl-3,8-dichloro-4b,9b-diphenylindolo[3,2-b]indol-5-yl)ethanone?
The InChIKey is IUBMUKQUDADUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22Cl2N2O2/c1-19(35)33-27-15-13-23(31)17-25(27)30(22-11-7-4-8-12-22)29(33,21-9-5-3-6-10-21)26-18-24(32)14-16-28(26)34(30)20(2)36/h3-18H,1-2H3.
What are the key properties of 1-(10-acetyl-3,8-dichloro-4b,9b-diphenylindolo[3,2-b]indol-5-yl)ethanone?
1-(10-acetyl-3,8-dichloro-4b,9b-diphenylindolo[3,2-b]indol-5-yl)ethanone has a molecular weight of 513.42 g/mol, XLogP of 6.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10-acetyl-3,8-dichloro-4b,9b-diphenylindolo[3,2-b]indol-5-yl)ethanone is sourced from PubChem (CID 4637481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).