5-bromo-1-[(4-fluorophenyl)methyl]-3-(imidazol-1-ylmethyl)-2-methylindole

C20H17BrFN3 — CID 44560778

IUPAC5-bromo-1-[(4-fluorophenyl)methyl]-3-(imidazol-1-ylmethyl)-2-methylindole
SMILESCc1c(Cn2ccnc2)c2cc(Br)ccc2n1Cc1ccc(F)cc1
InChIInChI=1S/C20H17BrFN3/c1-14-19(12-24-9-8-23-13-24)18-10-16(21)4-7-20(18)25(14)11-15-2-5-17(22)6-3-15/h2-10,13H,11-12H2,1H3
InChIKeyNVRBXICGONXRQN-UHFFFAOYSA-N
MW398.28 g/mol
LogP5.14
Rot. Bonds4

About 5-bromo-1-[(4-fluorophenyl)methyl]-3-(imidazol-1-ylmethyl)-2-methylindole

5-bromo-1-[(4-fluorophenyl)methyl]-3-(imidazol-1-ylmethyl)-2-methylindole (PubChem CID 44560778) has the molecular formula C20H17BrFN3 and a molecular weight of 398.28 g/mol. Its IUPAC name is 5-bromo-1-[(4-fluorophenyl)methyl]-3-(imidazol-1-ylmethyl)-2-methylindole.

Molecular Properties

Compound Name5-bromo-1-[(4-fluorophenyl)methyl]-3-(imidazol-1-ylmethyl)-2-methylindole
PubChem CID44560778
Molecular FormulaC20H17BrFN3
Molecular Weight398.28 g/mol
Exact Mass397.06
IUPAC Name5-bromo-1-[(4-fluorophenyl)methyl]-3-(imidazol-1-ylmethyl)-2-methylindole
SMILESCc1c(Cn2ccnc2)c2cc(Br)ccc2n1Cc1ccc(F)cc1
InChIInChI=1S/C20H17BrFN3/c1-14-19(12-24-9-8-23-13-24)18-10-16(21)4-7-20(18)25(14)11-15-2-5-17(22)6-3-15/h2-10,13H,11-12H2,1H3
InChIKeyNVRBXICGONXRQN-UHFFFAOYSA-N
XLogP5.14
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.28
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(4-fluorophenyl)methyl]-3-(imidazol-1-ylmethyl)-2-methylindole?
The IUPAC name of 5-bromo-1-[(4-fluorophenyl)methyl]-3-(imidazol-1-ylmethyl)-2-methylindole (CID 44560778) is 5-bromo-1-[(4-fluorophenyl)methyl]-3-(imidazol-1-ylmethyl)-2-methylindole.
What is the SMILES notation for 5-bromo-1-[(4-fluorophenyl)methyl]-3-(imidazol-1-ylmethyl)-2-methylindole?
The canonical SMILES for 5-bromo-1-[(4-fluorophenyl)methyl]-3-(imidazol-1-ylmethyl)-2-methylindole is Cc1c(Cn2ccnc2)c2cc(Br)ccc2n1Cc1ccc(F)cc1.
What is the InChIKey of 5-bromo-1-[(4-fluorophenyl)methyl]-3-(imidazol-1-ylmethyl)-2-methylindole?
The InChIKey is NVRBXICGONXRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrFN3/c1-14-19(12-24-9-8-23-13-24)18-10-16(21)4-7-20(18)25(14)11-15-2-5-17(22)6-3-15/h2-10,13H,11-12H2,1H3.
What are the key properties of 5-bromo-1-[(4-fluorophenyl)methyl]-3-(imidazol-1-ylmethyl)-2-methylindole?
5-bromo-1-[(4-fluorophenyl)methyl]-3-(imidazol-1-ylmethyl)-2-methylindole has a molecular weight of 398.28 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(4-fluorophenyl)methyl]-3-(imidazol-1-ylmethyl)-2-methylindole is sourced from PubChem (CID 44560778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).