4-[2-(4-methoxyquinolin-2-yl)-5-methyl-1H-indol-3-yl]butan-1-amine

C23H25N3O — CID 4520572

IUPAC4-[2-(4-methoxyquinolin-2-yl)-5-methyl-1H-indol-3-yl]butan-1-amine
SMILESCOc1cc(-c2[nH]c3ccc(C)cc3c2CCCCN)nc2ccccc12
InChIInChI=1S/C23H25N3O/c1-15-10-11-20-18(13-15)16(7-5-6-12-24)23(26-20)21-14-22(27-2)17-8-3-4-9-19(17)25-21/h3-4,8-11,13-14,26H,5-7,12,24H2,1-2H3
InChIKeyNKBNBKWNQKXECZ-UHFFFAOYSA-N
MW359.47 g/mol
LogP4.98
Rot. Bonds6

About 4-[2-(4-methoxyquinolin-2-yl)-5-methyl-1H-indol-3-yl]butan-1-amine

4-[2-(4-methoxyquinolin-2-yl)-5-methyl-1H-indol-3-yl]butan-1-amine (PubChem CID 4520572) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is 4-[2-(4-methoxyquinolin-2-yl)-5-methyl-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(4-methoxyquinolin-2-yl)-5-methyl-1H-indol-3-yl]butan-1-amine
PubChem CID4520572
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC Name4-[2-(4-methoxyquinolin-2-yl)-5-methyl-1H-indol-3-yl]butan-1-amine
SMILESCOc1cc(-c2[nH]c3ccc(C)cc3c2CCCCN)nc2ccccc12
InChIInChI=1S/C23H25N3O/c1-15-10-11-20-18(13-15)16(7-5-6-12-24)23(26-20)21-14-22(27-2)17-8-3-4-9-19(17)25-21/h3-4,8-11,13-14,26H,5-7,12,24H2,1-2H3
InChIKeyNKBNBKWNQKXECZ-UHFFFAOYSA-N
XLogP4.98
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methoxyquinolin-2-yl)-5-methyl-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(4-methoxyquinolin-2-yl)-5-methyl-1H-indol-3-yl]butan-1-amine (CID 4520572) is 4-[2-(4-methoxyquinolin-2-yl)-5-methyl-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(4-methoxyquinolin-2-yl)-5-methyl-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(4-methoxyquinolin-2-yl)-5-methyl-1H-indol-3-yl]butan-1-amine is COc1cc(-c2[nH]c3ccc(C)cc3c2CCCCN)nc2ccccc12.
What is the InChIKey of 4-[2-(4-methoxyquinolin-2-yl)-5-methyl-1H-indol-3-yl]butan-1-amine?
The InChIKey is NKBNBKWNQKXECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O/c1-15-10-11-20-18(13-15)16(7-5-6-12-24)23(26-20)21-14-22(27-2)17-8-3-4-9-19(17)25-21/h3-4,8-11,13-14,26H,5-7,12,24H2,1-2H3.
What are the key properties of 4-[2-(4-methoxyquinolin-2-yl)-5-methyl-1H-indol-3-yl]butan-1-amine?
4-[2-(4-methoxyquinolin-2-yl)-5-methyl-1H-indol-3-yl]butan-1-amine has a molecular weight of 359.47 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methoxyquinolin-2-yl)-5-methyl-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 4520572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).