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

C22H22ClF4N — CID 122675916

IUPAC9b-[(3-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole
SMILESCC(F)(c1ccc2c(c1)CCC1NCCC21Cc1cccc(Cl)c1)C(F)(F)F
InChIInChI=1S/C22H22ClF4N/c1-20(24,22(25,26)27)16-6-7-18-15(12-16)5-8-19-21(18,9-10-28-19)13-14-3-2-4-17(23)11-14/h2-4,6-7,11-12,19,28H,5,8-10,13H2,1H3
InChIKeyQULSUUJXBHKCHQ-UHFFFAOYSA-N
MW411.87 g/mol
LogP5.88
Rot. Bonds3

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

9b-[(3-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole (PubChem CID 122675916) has the molecular formula C22H22ClF4N and a molecular weight of 411.87 g/mol. Its IUPAC name is 9b-[(3-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole.

Molecular Properties

Compound Name9b-[(3-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole
PubChem CID122675916
Molecular FormulaC22H22ClF4N
Molecular Weight411.87 g/mol
Exact Mass411.14
IUPAC Name9b-[(3-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole
SMILESCC(F)(c1ccc2c(c1)CCC1NCCC21Cc1cccc(Cl)c1)C(F)(F)F
InChIInChI=1S/C22H22ClF4N/c1-20(24,22(25,26)27)16-6-7-18-15(12-16)5-8-19-21(18,9-10-28-19)13-14-3-2-4-17(23)11-14/h2-4,6-7,11-12,19,28H,5,8-10,13H2,1H3
InChIKeyQULSUUJXBHKCHQ-UHFFFAOYSA-N
XLogP5.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.87
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 9b-[(3-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole?
The IUPAC name of 9b-[(3-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole (CID 122675916) is 9b-[(3-chlorophenyl)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-[(3-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole?
The canonical SMILES for 9b-[(3-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole is CC(F)(c1ccc2c(c1)CCC1NCCC21Cc1cccc(Cl)c1)C(F)(F)F.
What is the InChIKey of 9b-[(3-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole?
The InChIKey is QULSUUJXBHKCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF4N/c1-20(24,22(25,26)27)16-6-7-18-15(12-16)5-8-19-21(18,9-10-28-19)13-14-3-2-4-17(23)11-14/h2-4,6-7,11-12,19,28H,5,8-10,13H2,1H3.
What are the key properties of 9b-[(3-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole?
9b-[(3-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole has a molecular weight of 411.87 g/mol, XLogP of 5.88, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9b-[(3-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole is sourced from PubChem (CID 122675916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).