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

C28H17Cl2F3N2O — CID 2306029

IUPAC1-[(4bS,9bS)-3,8-dichloro-4b,9b-diphenyl-5H-indolo[3,2-b]indol-10-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1c2ccc(Cl)cc2[C@]2(c3ccccc3)Nc3ccc(Cl)cc3[C@]12c1ccccc1)C(F)(F)F
InChIInChI=1S/C28H17Cl2F3N2O/c29-19-11-13-23-21(15-19)27(18-9-5-2-6-10-18)26(34-23,17-7-3-1-4-8-17)22-16-20(30)12-14-24(22)35(27)25(36)28(31,32)33/h1-16,34H/t26-,27-/m0/s1
InChIKeyXOCHPNFIMUHYAX-SVBPBHIXSA-N
MW525.36 g/mol
LogP7.52
Rot. Bonds2

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

1-[(4bS,9bS)-3,8-dichloro-4b,9b-diphenyl-5H-indolo[3,2-b]indol-10-yl]-2,2,2-trifluoroethanone (PubChem CID 2306029) has the molecular formula C28H17Cl2F3N2O and a molecular weight of 525.36 g/mol. Its IUPAC name is 1-[(4bS,9bS)-3,8-dichloro-4b,9b-diphenyl-5H-indolo[3,2-b]indol-10-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(4bS,9bS)-3,8-dichloro-4b,9b-diphenyl-5H-indolo[3,2-b]indol-10-yl]-2,2,2-trifluoroethanone
PubChem CID2306029
Molecular FormulaC28H17Cl2F3N2O
Molecular Weight525.36 g/mol
Exact Mass524.07
IUPAC Name1-[(4bS,9bS)-3,8-dichloro-4b,9b-diphenyl-5H-indolo[3,2-b]indol-10-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1c2ccc(Cl)cc2[C@]2(c3ccccc3)Nc3ccc(Cl)cc3[C@]12c1ccccc1)C(F)(F)F
InChIInChI=1S/C28H17Cl2F3N2O/c29-19-11-13-23-21(15-19)27(18-9-5-2-6-10-18)26(34-23,17-7-3-1-4-8-17)22-16-20(30)12-14-24(22)35(27)25(36)28(31,32)33/h1-16,34H/t26-,27-/m0/s1
InChIKeyXOCHPNFIMUHYAX-SVBPBHIXSA-N
XLogP7.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.36
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4bS,9bS)-3,8-dichloro-4b,9b-diphenyl-5H-indolo[3,2-b]indol-10-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(4bS,9bS)-3,8-dichloro-4b,9b-diphenyl-5H-indolo[3,2-b]indol-10-yl]-2,2,2-trifluoroethanone (CID 2306029) is 1-[(4bS,9bS)-3,8-dichloro-4b,9b-diphenyl-5H-indolo[3,2-b]indol-10-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(4bS,9bS)-3,8-dichloro-4b,9b-diphenyl-5H-indolo[3,2-b]indol-10-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(4bS,9bS)-3,8-dichloro-4b,9b-diphenyl-5H-indolo[3,2-b]indol-10-yl]-2,2,2-trifluoroethanone is O=C(N1c2ccc(Cl)cc2[C@]2(c3ccccc3)Nc3ccc(Cl)cc3[C@]12c1ccccc1)C(F)(F)F.
What is the InChIKey of 1-[(4bS,9bS)-3,8-dichloro-4b,9b-diphenyl-5H-indolo[3,2-b]indol-10-yl]-2,2,2-trifluoroethanone?
The InChIKey is XOCHPNFIMUHYAX-SVBPBHIXSA-N. The full InChI is InChI=1S/C28H17Cl2F3N2O/c29-19-11-13-23-21(15-19)27(18-9-5-2-6-10-18)26(34-23,17-7-3-1-4-8-17)22-16-20(30)12-14-24(22)35(27)25(36)28(31,32)33/h1-16,34H/t26-,27-/m0/s1.
What are the key properties of 1-[(4bS,9bS)-3,8-dichloro-4b,9b-diphenyl-5H-indolo[3,2-b]indol-10-yl]-2,2,2-trifluoroethanone?
1-[(4bS,9bS)-3,8-dichloro-4b,9b-diphenyl-5H-indolo[3,2-b]indol-10-yl]-2,2,2-trifluoroethanone has a molecular weight of 525.36 g/mol, XLogP of 7.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4bS,9bS)-3,8-dichloro-4b,9b-diphenyl-5H-indolo[3,2-b]indol-10-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 2306029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).