9b-[(4-fluoro-3-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole

C23H24F5N — CID 122675922

IUPAC9b-[(4-fluoro-3-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole
SMILESCc1cc(CC23CCNC2CCc2cc(C(C)(F)C(F)(F)F)ccc23)ccc1F
InChIInChI=1S/C23H24F5N/c1-14-11-15(3-7-19(14)24)13-22-9-10-29-20(22)8-4-16-12-17(5-6-18(16)22)21(2,25)23(26,27)28/h3,5-7,11-12,20,29H,4,8-10,13H2,1-2H3
InChIKeyPJLCYMICMKLHEV-UHFFFAOYSA-N
MW409.44 g/mol
LogP5.67
Rot. Bonds3

About 9b-[(4-fluoro-3-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole

9b-[(4-fluoro-3-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole (PubChem CID 122675922) has the molecular formula C23H24F5N and a molecular weight of 409.44 g/mol. Its IUPAC name is 9b-[(4-fluoro-3-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole.

Molecular Properties

Compound Name9b-[(4-fluoro-3-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole
PubChem CID122675922
Molecular FormulaC23H24F5N
Molecular Weight409.44 g/mol
Exact Mass409.18
IUPAC Name9b-[(4-fluoro-3-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole
SMILESCc1cc(CC23CCNC2CCc2cc(C(C)(F)C(F)(F)F)ccc23)ccc1F
InChIInChI=1S/C23H24F5N/c1-14-11-15(3-7-19(14)24)13-22-9-10-29-20(22)8-4-16-12-17(5-6-18(16)22)21(2,25)23(26,27)28/h3,5-7,11-12,20,29H,4,8-10,13H2,1-2H3
InChIKeyPJLCYMICMKLHEV-UHFFFAOYSA-N
XLogP5.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.44
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 9b-[(4-fluoro-3-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole?
The IUPAC name of 9b-[(4-fluoro-3-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole (CID 122675922) is 9b-[(4-fluoro-3-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole.
What is the SMILES notation for 9b-[(4-fluoro-3-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole?
The canonical SMILES for 9b-[(4-fluoro-3-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole is Cc1cc(CC23CCNC2CCc2cc(C(C)(F)C(F)(F)F)ccc23)ccc1F.
What is the InChIKey of 9b-[(4-fluoro-3-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole?
The InChIKey is PJLCYMICMKLHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F5N/c1-14-11-15(3-7-19(14)24)13-22-9-10-29-20(22)8-4-16-12-17(5-6-18(16)22)21(2,25)23(26,27)28/h3,5-7,11-12,20,29H,4,8-10,13H2,1-2H3.
What are the key properties of 9b-[(4-fluoro-3-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole?
9b-[(4-fluoro-3-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole has a molecular weight of 409.44 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9b-[(4-fluoro-3-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole is sourced from PubChem (CID 122675922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).