3-(2-fluorophenyl)-1-methyl-5-nitroindole-2-carboxamide

C16H12FN3O3 — CID 154386165

IUPAC3-(2-fluorophenyl)-1-methyl-5-nitroindole-2-carboxamide
SMILESCn1c(C(N)=O)c(-c2ccccc2F)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H12FN3O3/c1-19-13-7-6-9(20(22)23)8-11(13)14(15(19)16(18)21)10-4-2-3-5-12(10)17/h2-8H,1H3,(H2,18,21)
InChIKeyLDFJCSZBMCIMLT-UHFFFAOYSA-N
MW313.29 g/mol
LogP2.99
Rot. Bonds3

About 3-(2-fluorophenyl)-1-methyl-5-nitroindole-2-carboxamide

3-(2-fluorophenyl)-1-methyl-5-nitroindole-2-carboxamide (PubChem CID 154386165) has the molecular formula C16H12FN3O3 and a molecular weight of 313.29 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1-methyl-5-nitroindole-2-carboxamide.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1-methyl-5-nitroindole-2-carboxamide
PubChem CID154386165
Molecular FormulaC16H12FN3O3
Molecular Weight313.29 g/mol
Exact Mass313.09
IUPAC Name3-(2-fluorophenyl)-1-methyl-5-nitroindole-2-carboxamide
SMILESCn1c(C(N)=O)c(-c2ccccc2F)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H12FN3O3/c1-19-13-7-6-9(20(22)23)8-11(13)14(15(19)16(18)21)10-4-2-3-5-12(10)17/h2-8H,1H3,(H2,18,21)
InChIKeyLDFJCSZBMCIMLT-UHFFFAOYSA-N
XLogP2.99
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-methyl-5-nitro-3-phenylindol-2-yl)methanol
CID 752812
(1-methyl-5-nitro-3-phenylindol-2-yl)methanamine;hydrochloride
CID 13071415
ethyl 3-chloro-1-methyl-5-nitroindole-2-carboxylate
CID 69142291
3-methyl-5-nitro-1-[3-[2-(trifluoromethyl)phenyl]phenyl]indole-2-carboxamide
CID 135236184
N-[(1-methyl-5-nitro-3-phenylindol-2-yl)methyl]ethanamine
CID 71148623
N-[(1-methyl-5-nitro-3-phenylindol-2-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid
CID 71148613
methyl 3-formyl-1-methyl-5-nitroindole-2-carboxylate
CID 154721985
4-methyl-7-nitro-1-phenylspiro[cyclopenta[b]indole-3,9'-fluorene]
CID 71514633
(2-methoxyphenyl)-(1-methyl-5-nitro-3-phenylindol-2-yl)methanol
CID 71148615
1-methyl-3-phenylindole-2-carboxamide
CID 22037826
1,3-dimethyl-6-nitroquinazoline-2,4-dione
CID 12666513
2-butyl-1-methyl-5-nitro-3-phenylindole
CID 158637734

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-1-methyl-5-nitroindole-2-carboxamide?
The IUPAC name of 3-(2-fluorophenyl)-1-methyl-5-nitroindole-2-carboxamide (CID 154386165) is 3-(2-fluorophenyl)-1-methyl-5-nitroindole-2-carboxamide.
What is the SMILES notation for 3-(2-fluorophenyl)-1-methyl-5-nitroindole-2-carboxamide?
The canonical SMILES for 3-(2-fluorophenyl)-1-methyl-5-nitroindole-2-carboxamide is Cn1c(C(N)=O)c(-c2ccccc2F)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 3-(2-fluorophenyl)-1-methyl-5-nitroindole-2-carboxamide?
The InChIKey is LDFJCSZBMCIMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O3/c1-19-13-7-6-9(20(22)23)8-11(13)14(15(19)16(18)21)10-4-2-3-5-12(10)17/h2-8H,1H3,(H2,18,21).
What are the key properties of 3-(2-fluorophenyl)-1-methyl-5-nitroindole-2-carboxamide?
3-(2-fluorophenyl)-1-methyl-5-nitroindole-2-carboxamide has a molecular weight of 313.29 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1-methyl-5-nitroindole-2-carboxamide is sourced from PubChem (CID 154386165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).