3-[(5-bromofuran-2-yl)-(1-methylindol-3-yl)methyl]-1-methylindole

C23H19BrN2O — CID 5101127

IUPAC3-[(5-bromofuran-2-yl)-(1-methylindol-3-yl)methyl]-1-methylindole
SMILESCn1cc(C(c2ccc(Br)o2)c2cn(C)c3ccccc23)c2ccccc21
InChIInChI=1S/C23H19BrN2O/c1-25-13-17(15-7-3-5-9-19(15)25)23(21-11-12-22(24)27-21)18-14-26(2)20-10-6-4-8-16(18)20/h3-14,23H,1-2H3
InChIKeyNRMHHYOJTWRMQU-UHFFFAOYSA-N
MW419.32 g/mol
LogP6.21
Rot. Bonds3

About 3-[(5-bromofuran-2-yl)-(1-methylindol-3-yl)methyl]-1-methylindole

3-[(5-bromofuran-2-yl)-(1-methylindol-3-yl)methyl]-1-methylindole (PubChem CID 5101127) has the molecular formula C23H19BrN2O and a molecular weight of 419.32 g/mol. Its IUPAC name is 3-[(5-bromofuran-2-yl)-(1-methylindol-3-yl)methyl]-1-methylindole.

Molecular Properties

Compound Name3-[(5-bromofuran-2-yl)-(1-methylindol-3-yl)methyl]-1-methylindole
PubChem CID5101127
Molecular FormulaC23H19BrN2O
Molecular Weight419.32 g/mol
Exact Mass418.07
IUPAC Name3-[(5-bromofuran-2-yl)-(1-methylindol-3-yl)methyl]-1-methylindole
SMILESCn1cc(C(c2ccc(Br)o2)c2cn(C)c3ccccc23)c2ccccc21
InChIInChI=1S/C23H19BrN2O/c1-25-13-17(15-7-3-5-9-19(15)25)23(21-11-12-22(24)27-21)18-14-26(2)20-10-6-4-8-16(18)20/h3-14,23H,1-2H3
InChIKeyNRMHHYOJTWRMQU-UHFFFAOYSA-N
XLogP6.21
TPSA23.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.32
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromofuran-2-yl)-(1-methylindol-3-yl)methyl]-1-methylindole?
The IUPAC name of 3-[(5-bromofuran-2-yl)-(1-methylindol-3-yl)methyl]-1-methylindole (CID 5101127) is 3-[(5-bromofuran-2-yl)-(1-methylindol-3-yl)methyl]-1-methylindole.
What is the SMILES notation for 3-[(5-bromofuran-2-yl)-(1-methylindol-3-yl)methyl]-1-methylindole?
The canonical SMILES for 3-[(5-bromofuran-2-yl)-(1-methylindol-3-yl)methyl]-1-methylindole is Cn1cc(C(c2ccc(Br)o2)c2cn(C)c3ccccc23)c2ccccc21.
What is the InChIKey of 3-[(5-bromofuran-2-yl)-(1-methylindol-3-yl)methyl]-1-methylindole?
The InChIKey is NRMHHYOJTWRMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2O/c1-25-13-17(15-7-3-5-9-19(15)25)23(21-11-12-22(24)27-21)18-14-26(2)20-10-6-4-8-16(18)20/h3-14,23H,1-2H3.
What are the key properties of 3-[(5-bromofuran-2-yl)-(1-methylindol-3-yl)methyl]-1-methylindole?
3-[(5-bromofuran-2-yl)-(1-methylindol-3-yl)methyl]-1-methylindole has a molecular weight of 419.32 g/mol, XLogP of 6.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromofuran-2-yl)-(1-methylindol-3-yl)methyl]-1-methylindole is sourced from PubChem (CID 5101127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).