1-[4,8b-bis[(2-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-2,2,2-trifluoroethanone

C28H27F3N2O — CID 155516465

IUPAC1-[4,8b-bis[(2-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-2,2,2-trifluoroethanone
SMILESCc1ccccc1CN1c2ccccc2C2(Cc3ccccc3C)CCN(C(=O)C(F)(F)F)C12
InChIInChI=1S/C28H27F3N2O/c1-19-9-3-5-11-21(19)17-27-15-16-32(26(34)28(29,30)31)25(27)33(24-14-8-7-13-23(24)27)18-22-12-6-4-10-20(22)2/h3-14,25H,15-18H2,1-2H3
InChIKeyFGZQTAMRJUHFDF-UHFFFAOYSA-N
MW464.53 g/mol
LogP5.92
Rot. Bonds4

About 1-[4,8b-bis[(2-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-2,2,2-trifluoroethanone

1-[4,8b-bis[(2-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-2,2,2-trifluoroethanone (PubChem CID 155516465) has the molecular formula C28H27F3N2O and a molecular weight of 464.53 g/mol. Its IUPAC name is 1-[4,8b-bis[(2-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4,8b-bis[(2-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-2,2,2-trifluoroethanone
PubChem CID155516465
Molecular FormulaC28H27F3N2O
Molecular Weight464.53 g/mol
Exact Mass464.21
IUPAC Name1-[4,8b-bis[(2-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-2,2,2-trifluoroethanone
SMILESCc1ccccc1CN1c2ccccc2C2(Cc3ccccc3C)CCN(C(=O)C(F)(F)F)C12
InChIInChI=1S/C28H27F3N2O/c1-19-9-3-5-11-21(19)17-27-15-16-32(26(34)28(29,30)31)25(27)33(24-14-8-7-13-23(24)27)18-22-12-6-4-10-20(22)2/h3-14,25H,15-18H2,1-2H3
InChIKeyFGZQTAMRJUHFDF-UHFFFAOYSA-N
XLogP5.92
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4,8b-bis[(2-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4,8b-bis[(2-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-2,2,2-trifluoroethanone (CID 155516465) is 1-[4,8b-bis[(2-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4,8b-bis[(2-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4,8b-bis[(2-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-2,2,2-trifluoroethanone is Cc1ccccc1CN1c2ccccc2C2(Cc3ccccc3C)CCN(C(=O)C(F)(F)F)C12.
What is the InChIKey of 1-[4,8b-bis[(2-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is FGZQTAMRJUHFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O/c1-19-9-3-5-11-21(19)17-27-15-16-32(26(34)28(29,30)31)25(27)33(24-14-8-7-13-23(24)27)18-22-12-6-4-10-20(22)2/h3-14,25H,15-18H2,1-2H3.
What are the key properties of 1-[4,8b-bis[(2-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-2,2,2-trifluoroethanone?
1-[4,8b-bis[(2-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 464.53 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,8b-bis[(2-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 155516465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).