2-fluoro-N-(1H-indol-5-ylmethyl)-5-nitroaniline

C15H12FN3O2 — CID 102909701

IUPAC2-fluoro-N-(1H-indol-5-ylmethyl)-5-nitroaniline
SMILESO=[N+]([O-])c1ccc(F)c(NCc2ccc3[nH]ccc3c2)c1
InChIInChI=1S/C15H12FN3O2/c16-13-3-2-12(19(20)21)8-15(13)18-9-10-1-4-14-11(7-10)5-6-17-14/h1-8,17-18H,9H2
InChIKeyMQXMTCHFHNCXMJ-UHFFFAOYSA-N
MW285.28 g/mol
LogP3.83
Rot. Bonds4

About 2-fluoro-N-(1H-indol-5-ylmethyl)-5-nitroaniline

2-fluoro-N-(1H-indol-5-ylmethyl)-5-nitroaniline (PubChem CID 102909701) has the molecular formula C15H12FN3O2 and a molecular weight of 285.28 g/mol. Its IUPAC name is 2-fluoro-N-(1H-indol-5-ylmethyl)-5-nitroaniline.

Molecular Properties

Compound Name2-fluoro-N-(1H-indol-5-ylmethyl)-5-nitroaniline
PubChem CID102909701
Molecular FormulaC15H12FN3O2
Molecular Weight285.28 g/mol
Exact Mass285.09
IUPAC Name2-fluoro-N-(1H-indol-5-ylmethyl)-5-nitroaniline
SMILESO=[N+]([O-])c1ccc(F)c(NCc2ccc3[nH]ccc3c2)c1
InChIInChI=1S/C15H12FN3O2/c16-13-3-2-12(19(20)21)8-15(13)18-9-10-1-4-14-11(7-10)5-6-17-14/h1-8,17-18H,9H2
InChIKeyMQXMTCHFHNCXMJ-UHFFFAOYSA-N
XLogP3.83
TPSA70.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-(1H-indol-5-ylmethyl)-2-methyl-5-nitroaniline
CID 102909693
2,3,4-trifluoro-N-(1H-indol-5-ylmethyl)aniline
CID 102909199
2-bromo-N-(1H-indol-6-ylmethyl)-5-nitroaniline
CID 102911634
N-[(3,4-dichlorophenyl)methyl]-2-fluoro-5-nitroaniline
CID 43719036
2-fluoro-4-[(2-fluoro-5-nitroanilino)methyl]phenol
CID 107685495
5-bromo-2,4-difluoro-N-(1H-indol-5-ylmethyl)aniline
CID 102912272
2,5-difluoro-N-[(4-nitrophenyl)methyl]aniline
CID 28574524
2-fluoro-N-(1H-imidazol-5-ylmethyl)-5-nitroaniline
CID 62761580
N-[(3,4-difluorophenyl)methyl]-2-methyl-5-nitroaniline
CID 43425335
2-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-5-nitroaniline
CID 81144865
N-[(2,6-difluorophenyl)methyl]-2-fluoro-5-nitroaniline
CID 43719047
4-fluoro-N-(1H-indol-5-ylmethyl)-3-methylaniline
CID 102910801

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(1H-indol-5-ylmethyl)-5-nitroaniline?
The IUPAC name of 2-fluoro-N-(1H-indol-5-ylmethyl)-5-nitroaniline (CID 102909701) is 2-fluoro-N-(1H-indol-5-ylmethyl)-5-nitroaniline.
What is the SMILES notation for 2-fluoro-N-(1H-indol-5-ylmethyl)-5-nitroaniline?
The canonical SMILES for 2-fluoro-N-(1H-indol-5-ylmethyl)-5-nitroaniline is O=[N+]([O-])c1ccc(F)c(NCc2ccc3[nH]ccc3c2)c1.
What is the InChIKey of 2-fluoro-N-(1H-indol-5-ylmethyl)-5-nitroaniline?
The InChIKey is MQXMTCHFHNCXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O2/c16-13-3-2-12(19(20)21)8-15(13)18-9-10-1-4-14-11(7-10)5-6-17-14/h1-8,17-18H,9H2.
What are the key properties of 2-fluoro-N-(1H-indol-5-ylmethyl)-5-nitroaniline?
2-fluoro-N-(1H-indol-5-ylmethyl)-5-nitroaniline has a molecular weight of 285.28 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(1H-indol-5-ylmethyl)-5-nitroaniline is sourced from PubChem (CID 102909701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).