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

C16H11ClF3N3O4 — CID 87587709

IUPACN-(chloromethyl)-5-nitro-3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indole-6-carboxamide
SMILESO=C(NCCl)c1cccc2c3c(cc([N+](=O)[O-])c12)N(C(=O)C(F)(F)F)CC3
InChIInChI=1S/C16H11ClF3N3O4/c17-7-21-14(24)10-3-1-2-9-8-4-5-22(15(25)16(18,19)20)11(8)6-12(13(9)10)23(26)27/h1-3,6H,4-5,7H2,(H,21,24)
InChIKeyBJHCQFNHLUQSTM-UHFFFAOYSA-N
MW401.73 g/mol
LogP3.13
Rot. Bonds3

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

N-(chloromethyl)-5-nitro-3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indole-6-carboxamide (PubChem CID 87587709) has the molecular formula C16H11ClF3N3O4 and a molecular weight of 401.73 g/mol. Its IUPAC name is N-(chloromethyl)-5-nitro-3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indole-6-carboxamide.

Molecular Properties

Compound NameN-(chloromethyl)-5-nitro-3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indole-6-carboxamide
PubChem CID87587709
Molecular FormulaC16H11ClF3N3O4
Molecular Weight401.73 g/mol
Exact Mass401.04
IUPAC NameN-(chloromethyl)-5-nitro-3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indole-6-carboxamide
SMILESO=C(NCCl)c1cccc2c3c(cc([N+](=O)[O-])c12)N(C(=O)C(F)(F)F)CC3
InChIInChI=1S/C16H11ClF3N3O4/c17-7-21-14(24)10-3-1-2-9-8-4-5-22(15(25)16(18,19)20)11(8)6-12(13(9)10)23(26)27/h1-3,6H,4-5,7H2,(H,21,24)
InChIKeyBJHCQFNHLUQSTM-UHFFFAOYSA-N
XLogP3.13
TPSA92.55 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 ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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 N-(chloromethyl)-5-nitro-3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indole-6-carboxamide?
The IUPAC name of N-(chloromethyl)-5-nitro-3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indole-6-carboxamide (CID 87587709) is N-(chloromethyl)-5-nitro-3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indole-6-carboxamide.
What is the SMILES notation for N-(chloromethyl)-5-nitro-3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indole-6-carboxamide?
The canonical SMILES for N-(chloromethyl)-5-nitro-3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indole-6-carboxamide is O=C(NCCl)c1cccc2c3c(cc([N+](=O)[O-])c12)N(C(=O)C(F)(F)F)CC3.
What is the InChIKey of N-(chloromethyl)-5-nitro-3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indole-6-carboxamide?
The InChIKey is BJHCQFNHLUQSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3O4/c17-7-21-14(24)10-3-1-2-9-8-4-5-22(15(25)16(18,19)20)11(8)6-12(13(9)10)23(26)27/h1-3,6H,4-5,7H2,(H,21,24).
What are the key properties of N-(chloromethyl)-5-nitro-3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indole-6-carboxamide?
N-(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 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(chloromethyl)-5-nitro-3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indole-6-carboxamide is sourced from PubChem (CID 87587709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).