3-[(5-bromo-1H-indol-3-yl)methyl]-2-methylquinoline

C19H15BrN2 — CID 101469679

IUPAC3-[(5-bromo-1H-indol-3-yl)methyl]-2-methylquinoline
SMILESCc1nc2ccccc2cc1Cc1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C19H15BrN2/c1-12-14(8-13-4-2-3-5-18(13)22-12)9-15-11-21-19-7-6-16(20)10-17(15)19/h2-8,10-11,21H,9H2,1H3
InChIKeyZUPUHOJYNSLATO-UHFFFAOYSA-N
MW351.25 g/mol
LogP5.38
Rot. Bonds2

About 3-[(5-bromo-1H-indol-3-yl)methyl]-2-methylquinoline

3-[(5-bromo-1H-indol-3-yl)methyl]-2-methylquinoline (PubChem CID 101469679) has the molecular formula C19H15BrN2 and a molecular weight of 351.25 g/mol. Its IUPAC name is 3-[(5-bromo-1H-indol-3-yl)methyl]-2-methylquinoline.

Molecular Properties

Compound Name3-[(5-bromo-1H-indol-3-yl)methyl]-2-methylquinoline
PubChem CID101469679
Molecular FormulaC19H15BrN2
Molecular Weight351.25 g/mol
Exact Mass350.04
IUPAC Name3-[(5-bromo-1H-indol-3-yl)methyl]-2-methylquinoline
SMILESCc1nc2ccccc2cc1Cc1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C19H15BrN2/c1-12-14(8-13-4-2-3-5-18(13)22-12)9-15-11-21-19-7-6-16(20)10-17(15)19/h2-8,10-11,21H,9H2,1H3
InChIKeyZUPUHOJYNSLATO-UHFFFAOYSA-N
XLogP5.38
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.25
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-1H-indol-3-yl)methyl]-2-methylquinoline?
The IUPAC name of 3-[(5-bromo-1H-indol-3-yl)methyl]-2-methylquinoline (CID 101469679) is 3-[(5-bromo-1H-indol-3-yl)methyl]-2-methylquinoline.
What is the SMILES notation for 3-[(5-bromo-1H-indol-3-yl)methyl]-2-methylquinoline?
The canonical SMILES for 3-[(5-bromo-1H-indol-3-yl)methyl]-2-methylquinoline is Cc1nc2ccccc2cc1Cc1c[nH]c2ccc(Br)cc12.
What is the InChIKey of 3-[(5-bromo-1H-indol-3-yl)methyl]-2-methylquinoline?
The InChIKey is ZUPUHOJYNSLATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2/c1-12-14(8-13-4-2-3-5-18(13)22-12)9-15-11-21-19-7-6-16(20)10-17(15)19/h2-8,10-11,21H,9H2,1H3.
What are the key properties of 3-[(5-bromo-1H-indol-3-yl)methyl]-2-methylquinoline?
3-[(5-bromo-1H-indol-3-yl)methyl]-2-methylquinoline has a molecular weight of 351.25 g/mol, XLogP of 5.38, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-1H-indol-3-yl)methyl]-2-methylquinoline is sourced from PubChem (CID 101469679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).