3-bromo-N-[(2-fluorophenyl)methyl]-1-methylindole-2-carboxamide

C17H14BrFN2O — CID 46435391

IUPAC3-bromo-N-[(2-fluorophenyl)methyl]-1-methylindole-2-carboxamide
SMILESCN1C2=CC=CC=C2C(=C1C(=O)NCC3=CC=CC=C3F)Br
InChIInChI=1S/C17H14BrFN2O/c1-21-14-9-5-3-7-12(14)15(18)16(21)17(22)20-10-11-6-2-4-8-13(11)19/h2-9H,10H2,1H3,(H,20,22)
InChIKeyAWPBKZWYWMVPDM-UHFFFAOYSA-N
MW361.20 g/mol
LogP3.90
Rot. Bonds3

About 3-bromo-N-[(2-fluorophenyl)methyl]-1-methylindole-2-carboxamide

3-bromo-N-[(2-fluorophenyl)methyl]-1-methylindole-2-carboxamide (PubChem CID 46435391) has the molecular formula C17H14BrFN2O and a molecular weight of 361.20 g/mol. Its IUPAC name is 3-bromo-N-[(2-fluorophenyl)methyl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[(2-fluorophenyl)methyl]-1-methylindole-2-carboxamide
PubChem CID46435391
Molecular FormulaC17H14BrFN2O
Molecular Weight361.20 g/mol
Exact Mass360.03
IUPAC Name3-bromo-N-[(2-fluorophenyl)methyl]-1-methylindole-2-carboxamide
SMILESCN1C2=CC=CC=C2C(=C1C(=O)NCC3=CC=CC=C3F)Br
InChIInChI=1S/C17H14BrFN2O/c1-21-14-9-5-3-7-12(14)15(18)16(21)17(22)20-10-11-6-2-4-8-13(11)19/h2-9H,10H2,1H3,(H,20,22)
InChIKeyAWPBKZWYWMVPDM-UHFFFAOYSA-N
XLogP3.90
TPSA34.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity408

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.20
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2-fluorophenyl)methyl]-1-methylindole-2-carboxamide?
The IUPAC name of 3-bromo-N-[(2-fluorophenyl)methyl]-1-methylindole-2-carboxamide (CID 46435391) is 3-bromo-N-[(2-fluorophenyl)methyl]-1-methylindole-2-carboxamide.
What is the SMILES notation for 3-bromo-N-[(2-fluorophenyl)methyl]-1-methylindole-2-carboxamide?
The canonical SMILES for 3-bromo-N-[(2-fluorophenyl)methyl]-1-methylindole-2-carboxamide is CN1C2=CC=CC=C2C(=C1C(=O)NCC3=CC=CC=C3F)Br.
What is the InChIKey of 3-bromo-N-[(2-fluorophenyl)methyl]-1-methylindole-2-carboxamide?
The InChIKey is AWPBKZWYWMVPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN2O/c1-21-14-9-5-3-7-12(14)15(18)16(21)17(22)20-10-11-6-2-4-8-13(11)19/h2-9H,10H2,1H3,(H,20,22).
What are the key properties of 3-bromo-N-[(2-fluorophenyl)methyl]-1-methylindole-2-carboxamide?
3-bromo-N-[(2-fluorophenyl)methyl]-1-methylindole-2-carboxamide has a molecular weight of 361.20 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2-fluorophenyl)methyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 46435391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).