4-[4,6-dichloro-2-(8-methoxy-2-methylquinolin-5-yl)-1H-indol-3-yl]butan-1-amine

C23H23Cl2N3O — CID 3449865

IUPAC4-[4,6-dichloro-2-(8-methoxy-2-methylquinolin-5-yl)-1H-indol-3-yl]butan-1-amine
SMILESCOc1ccc(-c2[nH]c3cc(Cl)cc(Cl)c3c2CCCCN)c2ccc(C)nc12
InChIInChI=1S/C23H23Cl2N3O/c1-13-6-7-16-15(8-9-20(29-2)23(16)27-13)22-17(5-3-4-10-26)21-18(25)11-14(24)12-19(21)28-22/h6-9,11-12,28H,3-5,10,26H2,1-2H3
InChIKeyFICJZYXJFUFSPE-UHFFFAOYSA-N
MW428.36 g/mol
LogP6.29
Rot. Bonds6

About 4-[4,6-dichloro-2-(8-methoxy-2-methylquinolin-5-yl)-1H-indol-3-yl]butan-1-amine

4-[4,6-dichloro-2-(8-methoxy-2-methylquinolin-5-yl)-1H-indol-3-yl]butan-1-amine (PubChem CID 3449865) has the molecular formula C23H23Cl2N3O and a molecular weight of 428.36 g/mol. Its IUPAC name is 4-[4,6-dichloro-2-(8-methoxy-2-methylquinolin-5-yl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[4,6-dichloro-2-(8-methoxy-2-methylquinolin-5-yl)-1H-indol-3-yl]butan-1-amine
PubChem CID3449865
Molecular FormulaC23H23Cl2N3O
Molecular Weight428.36 g/mol
Exact Mass427.12
IUPAC Name4-[4,6-dichloro-2-(8-methoxy-2-methylquinolin-5-yl)-1H-indol-3-yl]butan-1-amine
SMILESCOc1ccc(-c2[nH]c3cc(Cl)cc(Cl)c3c2CCCCN)c2ccc(C)nc12
InChIInChI=1S/C23H23Cl2N3O/c1-13-6-7-16-15(8-9-20(29-2)23(16)27-13)22-17(5-3-4-10-26)21-18(25)11-14(24)12-19(21)28-22/h6-9,11-12,28H,3-5,10,26H2,1-2H3
InChIKeyFICJZYXJFUFSPE-UHFFFAOYSA-N
XLogP6.29
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.36
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4,6-dichloro-2-(8-methoxy-2-methylquinolin-5-yl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[4,6-dichloro-2-(8-methoxy-2-methylquinolin-5-yl)-1H-indol-3-yl]butan-1-amine (CID 3449865) is 4-[4,6-dichloro-2-(8-methoxy-2-methylquinolin-5-yl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[4,6-dichloro-2-(8-methoxy-2-methylquinolin-5-yl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[4,6-dichloro-2-(8-methoxy-2-methylquinolin-5-yl)-1H-indol-3-yl]butan-1-amine is COc1ccc(-c2[nH]c3cc(Cl)cc(Cl)c3c2CCCCN)c2ccc(C)nc12.
What is the InChIKey of 4-[4,6-dichloro-2-(8-methoxy-2-methylquinolin-5-yl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is FICJZYXJFUFSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O/c1-13-6-7-16-15(8-9-20(29-2)23(16)27-13)22-17(5-3-4-10-26)21-18(25)11-14(24)12-19(21)28-22/h6-9,11-12,28H,3-5,10,26H2,1-2H3.
What are the key properties of 4-[4,6-dichloro-2-(8-methoxy-2-methylquinolin-5-yl)-1H-indol-3-yl]butan-1-amine?
4-[4,6-dichloro-2-(8-methoxy-2-methylquinolin-5-yl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 428.36 g/mol, XLogP of 6.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,6-dichloro-2-(8-methoxy-2-methylquinolin-5-yl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3449865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).