1-[6-acetyl-1-(chloromethyl)-5-nitro-1,2-dihydrobenzo[e]indol-3-yl]-2,2,2-trifluoroethanone

C17H12ClF3N2O4 — CID 44550990

IUPAC1-[6-acetyl-1-(chloromethyl)-5-nitro-1,2-dihydrobenzo[e]indol-3-yl]-2,2,2-trifluoroethanone
SMILESCC(=O)c1cccc2c3c(cc([N+](=O)[O-])c12)N(C(=O)C(F)(F)F)CC3CCl
InChIInChI=1S/C17H12ClF3N2O4/c1-8(24)10-3-2-4-11-14-9(6-18)7-22(16(25)17(19,20)21)12(14)5-13(15(10)11)23(26)27/h2-5,9H,6-7H2,1H3
InChIKeyLPFKSWJQXAFHNO-UHFFFAOYSA-N
MW400.74 g/mol
LogP4.18
Rot. Bonds3

About 1-[6-acetyl-1-(chloromethyl)-5-nitro-1,2-dihydrobenzo[e]indol-3-yl]-2,2,2-trifluoroethanone

1-[6-acetyl-1-(chloromethyl)-5-nitro-1,2-dihydrobenzo[e]indol-3-yl]-2,2,2-trifluoroethanone (PubChem CID 44550990) has the molecular formula C17H12ClF3N2O4 and a molecular weight of 400.74 g/mol. Its IUPAC name is 1-[6-acetyl-1-(chloromethyl)-5-nitro-1,2-dihydrobenzo[e]indol-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[6-acetyl-1-(chloromethyl)-5-nitro-1,2-dihydrobenzo[e]indol-3-yl]-2,2,2-trifluoroethanone
PubChem CID44550990
Molecular FormulaC17H12ClF3N2O4
Molecular Weight400.74 g/mol
Exact Mass400.04
IUPAC Name1-[6-acetyl-1-(chloromethyl)-5-nitro-1,2-dihydrobenzo[e]indol-3-yl]-2,2,2-trifluoroethanone
SMILESCC(=O)c1cccc2c3c(cc([N+](=O)[O-])c12)N(C(=O)C(F)(F)F)CC3CCl
InChIInChI=1S/C17H12ClF3N2O4/c1-8(24)10-3-2-4-11-14-9(6-18)7-22(16(25)17(19,20)21)12(14)5-13(15(10)11)23(26)27/h2-5,9H,6-7H2,1H3
InChIKeyLPFKSWJQXAFHNO-UHFFFAOYSA-N
XLogP4.18
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.74
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-acetyl-1-(chloromethyl)-5-nitro-1,2-dihydrobenzo[e]indol-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[6-acetyl-1-(chloromethyl)-5-nitro-1,2-dihydrobenzo[e]indol-3-yl]-2,2,2-trifluoroethanone (CID 44550990) is 1-[6-acetyl-1-(chloromethyl)-5-nitro-1,2-dihydrobenzo[e]indol-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[6-acetyl-1-(chloromethyl)-5-nitro-1,2-dihydrobenzo[e]indol-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[6-acetyl-1-(chloromethyl)-5-nitro-1,2-dihydrobenzo[e]indol-3-yl]-2,2,2-trifluoroethanone is CC(=O)c1cccc2c3c(cc([N+](=O)[O-])c12)N(C(=O)C(F)(F)F)CC3CCl.
What is the InChIKey of 1-[6-acetyl-1-(chloromethyl)-5-nitro-1,2-dihydrobenzo[e]indol-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is LPFKSWJQXAFHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N2O4/c1-8(24)10-3-2-4-11-14-9(6-18)7-22(16(25)17(19,20)21)12(14)5-13(15(10)11)23(26)27/h2-5,9H,6-7H2,1H3.
What are the key properties of 1-[6-acetyl-1-(chloromethyl)-5-nitro-1,2-dihydrobenzo[e]indol-3-yl]-2,2,2-trifluoroethanone?
1-[6-acetyl-1-(chloromethyl)-5-nitro-1,2-dihydrobenzo[e]indol-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 400.74 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-acetyl-1-(chloromethyl)-5-nitro-1,2-dihydrobenzo[e]indol-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 44550990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).