4-fluoro-2-N-[(2-methyl-1H-indol-3-yl)methyl]benzene-1,2-diamine

C16H16FN3 — CID 115124154

IUPAC4-fluoro-2-N-[(2-methyl-1H-indol-3-yl)methyl]benzene-1,2-diamine
SMILESCc1[nH]c2ccccc2c1CNc1cc(F)ccc1N
InChIInChI=1S/C16H16FN3/c1-10-13(12-4-2-3-5-15(12)20-10)9-19-16-8-11(17)6-7-14(16)18/h2-8,19-20H,9,18H2,1H3
InChIKeyGYTYUHCYQXJIIY-UHFFFAOYSA-N
MW269.32 g/mol
LogP3.81
Rot. Bonds3

About 4-fluoro-2-N-[(2-methyl-1H-indol-3-yl)methyl]benzene-1,2-diamine

4-fluoro-2-N-[(2-methyl-1H-indol-3-yl)methyl]benzene-1,2-diamine (PubChem CID 115124154) has the molecular formula C16H16FN3 and a molecular weight of 269.32 g/mol. Its IUPAC name is 4-fluoro-2-N-[(2-methyl-1H-indol-3-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-2-N-[(2-methyl-1H-indol-3-yl)methyl]benzene-1,2-diamine
PubChem CID115124154
Molecular FormulaC16H16FN3
Molecular Weight269.32 g/mol
Exact Mass269.13
IUPAC Name4-fluoro-2-N-[(2-methyl-1H-indol-3-yl)methyl]benzene-1,2-diamine
SMILESCc1[nH]c2ccccc2c1CNc1cc(F)ccc1N
InChIInChI=1S/C16H16FN3/c1-10-13(12-4-2-3-5-15(12)20-10)9-19-16-8-11(17)6-7-14(16)18/h2-8,19-20H,9,18H2,1H3
InChIKeyGYTYUHCYQXJIIY-UHFFFAOYSA-N
XLogP3.81
TPSA53.84 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-methyl-1-N-[(2-methyl-1H-indol-3-yl)methyl]benzene-1,2-diamine
CID 115125055
4-fluoro-2-N-(1H-indol-3-ylmethyl)benzene-1,2-diamine
CID 115124152
2-N-(1-benzofuran-3-ylmethyl)-4-fluorobenzene-1,2-diamine
CID 115124164
2,2-dimethyl-N'-[(2-methyl-1H-indol-3-yl)methyl]propane-1,3-diamine
CID 115200029
4-fluoro-2-N-methyl-2-N-(2-methyl-1H-indol-3-yl)benzene-1,2-diamine
CID 115124113
3-[(2-amino-5-methylanilino)methyl]-5-fluoro-1H-quinolin-2-one
CID 143059341
N-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]propan-2-amine
CID 65335821
N-methyl-N'-[(2-methyl-1H-indol-3-yl)methyl]ethane-1,2-diamine
CID 115195851
4-fluoro-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzene-1,2-diamine
CID 62376804
2-fluoro-4-N-(2-methyl-1H-indol-3-yl)benzene-1,4-diamine
CID 115123757
3-ethyl-2-methyl-1H-indole;propane
CID 156727003
bis(2-(2-methyl-1H-indol-3-yl)ethanamine);hydrochloride
CID 169440945

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-N-[(2-methyl-1H-indol-3-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-fluoro-2-N-[(2-methyl-1H-indol-3-yl)methyl]benzene-1,2-diamine (CID 115124154) is 4-fluoro-2-N-[(2-methyl-1H-indol-3-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-2-N-[(2-methyl-1H-indol-3-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-fluoro-2-N-[(2-methyl-1H-indol-3-yl)methyl]benzene-1,2-diamine is Cc1[nH]c2ccccc2c1CNc1cc(F)ccc1N.
What is the InChIKey of 4-fluoro-2-N-[(2-methyl-1H-indol-3-yl)methyl]benzene-1,2-diamine?
The InChIKey is GYTYUHCYQXJIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3/c1-10-13(12-4-2-3-5-15(12)20-10)9-19-16-8-11(17)6-7-14(16)18/h2-8,19-20H,9,18H2,1H3.
What are the key properties of 4-fluoro-2-N-[(2-methyl-1H-indol-3-yl)methyl]benzene-1,2-diamine?
4-fluoro-2-N-[(2-methyl-1H-indol-3-yl)methyl]benzene-1,2-diamine has a molecular weight of 269.32 g/mol, XLogP of 3.81, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-N-[(2-methyl-1H-indol-3-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 115124154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).