1-[3,8-dichloro-4b,9b-diphenyl-10-(2,2,2-trifluoroacetyl)indolo[3,2-b]indol-5-yl]-2,2,2-trifluoroethanone

C30H16Cl2F6N2O2 — CID 3592085

IUPAC1-[3,8-dichloro-4b,9b-diphenyl-10-(2,2,2-trifluoroacetyl)indolo[3,2-b]indol-5-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1c2ccc(Cl)cc2C2(c3ccccc3)N(C(=O)C(F)(F)F)c3ccc(Cl)cc3C12c1ccccc1)C(F)(F)F
InChIInChI=1S/C30H16Cl2F6N2O2/c31-19-11-13-23-21(15-19)27(17-7-3-1-4-8-17)28(18-9-5-2-6-10-18,40(23)26(42)30(36,37)38)22-16-20(32)12-14-24(22)39(27)25(41)29(33,34)35/h1-16H
InChIKeySJCDQFHHLOHNBR-UHFFFAOYSA-N
MW621.36 g/mol
LogP8.00
Rot. Bonds2

About 1-[3,8-dichloro-4b,9b-diphenyl-10-(2,2,2-trifluoroacetyl)indolo[3,2-b]indol-5-yl]-2,2,2-trifluoroethanone

1-[3,8-dichloro-4b,9b-diphenyl-10-(2,2,2-trifluoroacetyl)indolo[3,2-b]indol-5-yl]-2,2,2-trifluoroethanone (PubChem CID 3592085) has the molecular formula C30H16Cl2F6N2O2 and a molecular weight of 621.36 g/mol. Its IUPAC name is 1-[3,8-dichloro-4b,9b-diphenyl-10-(2,2,2-trifluoroacetyl)indolo[3,2-b]indol-5-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3,8-dichloro-4b,9b-diphenyl-10-(2,2,2-trifluoroacetyl)indolo[3,2-b]indol-5-yl]-2,2,2-trifluoroethanone
PubChem CID3592085
Molecular FormulaC30H16Cl2F6N2O2
Molecular Weight621.36 g/mol
Exact Mass620.05
IUPAC Name1-[3,8-dichloro-4b,9b-diphenyl-10-(2,2,2-trifluoroacetyl)indolo[3,2-b]indol-5-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1c2ccc(Cl)cc2C2(c3ccccc3)N(C(=O)C(F)(F)F)c3ccc(Cl)cc3C12c1ccccc1)C(F)(F)F
InChIInChI=1S/C30H16Cl2F6N2O2/c31-19-11-13-23-21(15-19)27(17-7-3-1-4-8-17)28(18-9-5-2-6-10-18,40(23)26(42)30(36,37)38)22-16-20(32)12-14-24(22)39(27)25(41)29(33,34)35/h1-16H
InChIKeySJCDQFHHLOHNBR-UHFFFAOYSA-N
XLogP8.00
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.36
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3,8-dichloro-4b,9b-diphenyl-10-(2,2,2-trifluoroacetyl)indolo[3,2-b]indol-5-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3,8-dichloro-4b,9b-diphenyl-10-(2,2,2-trifluoroacetyl)indolo[3,2-b]indol-5-yl]-2,2,2-trifluoroethanone (CID 3592085) is 1-[3,8-dichloro-4b,9b-diphenyl-10-(2,2,2-trifluoroacetyl)indolo[3,2-b]indol-5-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[3,8-dichloro-4b,9b-diphenyl-10-(2,2,2-trifluoroacetyl)indolo[3,2-b]indol-5-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3,8-dichloro-4b,9b-diphenyl-10-(2,2,2-trifluoroacetyl)indolo[3,2-b]indol-5-yl]-2,2,2-trifluoroethanone is O=C(N1c2ccc(Cl)cc2C2(c3ccccc3)N(C(=O)C(F)(F)F)c3ccc(Cl)cc3C12c1ccccc1)C(F)(F)F.
What is the InChIKey of 1-[3,8-dichloro-4b,9b-diphenyl-10-(2,2,2-trifluoroacetyl)indolo[3,2-b]indol-5-yl]-2,2,2-trifluoroethanone?
The InChIKey is SJCDQFHHLOHNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16Cl2F6N2O2/c31-19-11-13-23-21(15-19)27(17-7-3-1-4-8-17)28(18-9-5-2-6-10-18,40(23)26(42)30(36,37)38)22-16-20(32)12-14-24(22)39(27)25(41)29(33,34)35/h1-16H.
What are the key properties of 1-[3,8-dichloro-4b,9b-diphenyl-10-(2,2,2-trifluoroacetyl)indolo[3,2-b]indol-5-yl]-2,2,2-trifluoroethanone?
1-[3,8-dichloro-4b,9b-diphenyl-10-(2,2,2-trifluoroacetyl)indolo[3,2-b]indol-5-yl]-2,2,2-trifluoroethanone has a molecular weight of 621.36 g/mol, XLogP of 8.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,8-dichloro-4b,9b-diphenyl-10-(2,2,2-trifluoroacetyl)indolo[3,2-b]indol-5-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 3592085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).