[1-(chloromethyl)-5-nitro-3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indol-7-yl]carbamic acid

C16H11ClF3N3O5 — CID 161114182

IUPAC[1-(chloromethyl)-5-nitro-3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indol-7-yl]carbamic acid
SMILESO=C(O)Nc1ccc2c3c(cc([N+](=O)[O-])c2c1)N(C(=O)C(F)(F)F)CC3CCl
InChIInChI=1S/C16H11ClF3N3O5/c17-5-7-6-22(14(24)16(18,19)20)12-4-11(23(27)28)10-3-8(21-15(25)26)1-2-9(10)13(7)12/h1-4,7,21H,5-6H2,(H,25,26)
InChIKeyUKCDFLUPOHLBQS-UHFFFAOYSA-N
MW417.73 g/mol
LogP4.07
Rot. Bonds3

About [1-(chloromethyl)-5-nitro-3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indol-7-yl]carbamic acid

[1-(chloromethyl)-5-nitro-3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indol-7-yl]carbamic acid (PubChem CID 161114182) has the molecular formula C16H11ClF3N3O5 and a molecular weight of 417.73 g/mol. Its IUPAC name is [1-(chloromethyl)-5-nitro-3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indol-7-yl]carbamic acid.

Molecular Properties

Compound Name[1-(chloromethyl)-5-nitro-3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indol-7-yl]carbamic acid
PubChem CID161114182
Molecular FormulaC16H11ClF3N3O5
Molecular Weight417.73 g/mol
Exact Mass417.03
IUPAC Name[1-(chloromethyl)-5-nitro-3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indol-7-yl]carbamic acid
SMILESO=C(O)Nc1ccc2c3c(cc([N+](=O)[O-])c2c1)N(C(=O)C(F)(F)F)CC3CCl
InChIInChI=1S/C16H11ClF3N3O5/c17-5-7-6-22(14(24)16(18,19)20)12-4-11(23(27)28)10-3-8(21-15(25)26)1-2-9(10)13(7)12/h1-4,7,21H,5-6H2,(H,25,26)
InChIKeyUKCDFLUPOHLBQS-UHFFFAOYSA-N
XLogP4.07
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.73
LogP ≤ 54.07
H-Bond Donors ≤ 52
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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Related Compounds

1,3-bis[2-[1-(chloromethyl)-7-(2-hydroxyethylsulfamoyl)-5-nitro-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]urea
CID 42602104
[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]carbamic acid
CID 118129618
(4-fluoro-3-nitrophenyl)carbamic acid
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1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-5-nitro-1,2-dihydrobenzo[e]indole-7-carbonitrile
CID 11548090
benzyl-[[4-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1-methyl-5-nitropyrrol-2-yl]methyl]-dimethylazanium
CID 24949974
(3-nitro-4-propylphenyl)carbamic acid
CID 67247767
[4-(2-aminoacetyl)-3-nitrophenyl]carbamic acid
CID 129080463
3-cyclopentyl-N-(4-fluoro-3-nitrophenyl)propanamide
CID 874154
2-[2-(3-fluoro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 113427829
1-[(3R)-5-chloro-3-(2,2,2-trifluoroethyl)-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone
CID 155088871
2-[2-(3-chloro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid
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CID 68840729

Frequently Asked Questions

What is the IUPAC name of [1-(chloromethyl)-5-nitro-3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indol-7-yl]carbamic acid?
The IUPAC name of [1-(chloromethyl)-5-nitro-3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indol-7-yl]carbamic acid (CID 161114182) is [1-(chloromethyl)-5-nitro-3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indol-7-yl]carbamic acid.
What is the SMILES notation for [1-(chloromethyl)-5-nitro-3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indol-7-yl]carbamic acid?
The canonical SMILES for [1-(chloromethyl)-5-nitro-3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indol-7-yl]carbamic acid is O=C(O)Nc1ccc2c3c(cc([N+](=O)[O-])c2c1)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]indol-7-yl]carbamic acid?
The InChIKey is UKCDFLUPOHLBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3O5/c17-5-7-6-22(14(24)16(18,19)20)12-4-11(23(27)28)10-3-8(21-15(25)26)1-2-9(10)13(7)12/h1-4,7,21H,5-6H2,(H,25,26).
What are the key properties of [1-(chloromethyl)-5-nitro-3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indol-7-yl]carbamic acid?
[1-(chloromethyl)-5-nitro-3-(2,2,2-trifluoroacetyl)-1,2-dihydrobenzo[e]indol-7-yl]carbamic acid has a molecular weight of 417.73 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 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]indol-7-yl]carbamic acid is sourced from PubChem (CID 161114182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).