1-(chloromethyl)-5-nitro-3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indole-6-carboxamide

C16H11ClF3N3O4 — CID 44550991

IUPAC1-(chloromethyl)-5-nitro-3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indole-6-carboxamide
SMILESNC(=O)c1cccc2c3c(cc([N+](=O)[O-])c12)N(C(=O)C(F)(F)F)CC3CCl
InChIInChI=1S/C16H11ClF3N3O4/c17-5-7-6-22(15(25)16(18,19)20)10-4-11(23(26)27)13-8(12(7)10)2-1-3-9(13)14(21)24/h1-4,7H,5-6H2,(H2,21,24)
InChIKeyAPCOSCHUQYOTGG-UHFFFAOYSA-N
MW401.73 g/mol
LogP3.08
Rot. Bonds3

About 1-(chloromethyl)-5-nitro-3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indole-6-carboxamide

1-(chloromethyl)-5-nitro-3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indole-6-carboxamide (PubChem CID 44550991) has the molecular formula C16H11ClF3N3O4 and a molecular weight of 401.73 g/mol. Its IUPAC name is 1-(chloromethyl)-5-nitro-3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indole-6-carboxamide.

Molecular Properties

Compound Name1-(chloromethyl)-5-nitro-3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indole-6-carboxamide
PubChem CID44550991
Molecular FormulaC16H11ClF3N3O4
Molecular Weight401.73 g/mol
Exact Mass401.04
IUPAC Name1-(chloromethyl)-5-nitro-3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indole-6-carboxamide
SMILESNC(=O)c1cccc2c3c(cc([N+](=O)[O-])c12)N(C(=O)C(F)(F)F)CC3CCl
InChIInChI=1S/C16H11ClF3N3O4/c17-5-7-6-22(15(25)16(18,19)20)10-4-11(23(26)27)13-8(12(7)10)2-1-3-9(13)14(21)24/h1-4,7H,5-6H2,(H2,21,24)
InChIKeyAPCOSCHUQYOTGG-UHFFFAOYSA-N
XLogP3.08
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.73
LogP ≤ 53.08
H-Bond Donors ≤ 51
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-(chloromethyl)-5-nitro-3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indole-6-carboxamide?
The IUPAC name of 1-(chloromethyl)-5-nitro-3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indole-6-carboxamide (CID 44550991) is 1-(chloromethyl)-5-nitro-3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indole-6-carboxamide.
What is the SMILES notation for 1-(chloromethyl)-5-nitro-3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indole-6-carboxamide?
The canonical SMILES for 1-(chloromethyl)-5-nitro-3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indole-6-carboxamide is NC(=O)c1cccc2c3c(cc([N+](=O)[O-])c12)N(C(=O)C(F)(F)F)CC3CCl.
What is the InChIKey of 1-(chloromethyl)-5-nitro-3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indole-6-carboxamide?
The InChIKey is APCOSCHUQYOTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3O4/c17-5-7-6-22(15(25)16(18,19)20)10-4-11(23(26)27)13-8(12(7)10)2-1-3-9(13)14(21)24/h1-4,7H,5-6H2,(H2,21,24).
What are the key properties of 1-(chloromethyl)-5-nitro-3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indole-6-carboxamide?
1-(chloromethyl)-5-nitro-3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indole-6-carboxamide has a molecular weight of 401.73 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-5-nitro-3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indole-6-carboxamide is sourced from PubChem (CID 44550991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).