5-fluoro-1-[(3-nitrophenyl)methyl]indole-2-carboxylic acid

C16H11FN2O4 — CID 22310932

IUPAC5-fluoro-1-[(3-nitrophenyl)methyl]indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(F)ccc2n1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H11FN2O4/c17-12-4-5-14-11(7-12)8-15(16(20)21)18(14)9-10-2-1-3-13(6-10)19(22)23/h1-8H,9H2,(H,20,21)
InChIKeyFGUBJNGZTLNNSI-UHFFFAOYSA-N
MW314.27 g/mol
LogP3.44
Rot. Bonds4

About 5-fluoro-1-[(3-nitrophenyl)methyl]indole-2-carboxylic acid

5-fluoro-1-[(3-nitrophenyl)methyl]indole-2-carboxylic acid (PubChem CID 22310932) has the molecular formula C16H11FN2O4 and a molecular weight of 314.27 g/mol. Its IUPAC name is 5-fluoro-1-[(3-nitrophenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-1-[(3-nitrophenyl)methyl]indole-2-carboxylic acid
PubChem CID22310932
Molecular FormulaC16H11FN2O4
Molecular Weight314.27 g/mol
Exact Mass314.07
IUPAC Name5-fluoro-1-[(3-nitrophenyl)methyl]indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(F)ccc2n1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H11FN2O4/c17-12-4-5-14-11(7-12)8-15(16(20)21)18(14)9-10-2-1-3-13(6-10)19(22)23/h1-8H,9H2,(H,20,21)
InChIKeyFGUBJNGZTLNNSI-UHFFFAOYSA-N
XLogP3.44
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 53.44
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

5-fluoro-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid
CID 57431513
1-[(3-fluorophenyl)methyl]-5-iodoindole-2-carboxylic acid
CID 66850442
5-nitro-1-(2-phenylethyl)indole-2-carboxylic acid
CID 164627611
5-nitro-1-(4-phenylbutyl)indole-2-carboxylic acid
CID 164628172
1-[(3-chlorophenyl)methyl]-6-fluoroindole-2-carboxylic acid
CID 22310949
1-(2-hydroxyethyl)-5-nitroindole-2-carboxylic acid
CID 70281391
1-[(3-nitrophenyl)methyl]pyrrole-2,5-diol
CID 90709675
(3-fluorophenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366487
1-[(3-fluorophenyl)methyl]-7-methylindole-2-carboxylic acid
CID 83968451
N-[6-[(3R)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-5-fluoro-1-[(3-fluorophenyl)methyl]indole-2-carboxamide
CID 57431491
1-[(3-chlorophenyl)methyl]indole-2-carboxylic acid
CID 22310877
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(3-nitrophenyl)propan-2-one;dihydrochloride
CID 67760168

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[(3-nitrophenyl)methyl]indole-2-carboxylic acid?
The IUPAC name of 5-fluoro-1-[(3-nitrophenyl)methyl]indole-2-carboxylic acid (CID 22310932) is 5-fluoro-1-[(3-nitrophenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 5-fluoro-1-[(3-nitrophenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 5-fluoro-1-[(3-nitrophenyl)methyl]indole-2-carboxylic acid is O=C(O)c1cc2cc(F)ccc2n1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-fluoro-1-[(3-nitrophenyl)methyl]indole-2-carboxylic acid?
The InChIKey is FGUBJNGZTLNNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O4/c17-12-4-5-14-11(7-12)8-15(16(20)21)18(14)9-10-2-1-3-13(6-10)19(22)23/h1-8H,9H2,(H,20,21).
What are the key properties of 5-fluoro-1-[(3-nitrophenyl)methyl]indole-2-carboxylic acid?
5-fluoro-1-[(3-nitrophenyl)methyl]indole-2-carboxylic acid has a molecular weight of 314.27 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[(3-nitrophenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 22310932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).