4-[6,7-dichloro-2-(8-methoxyquinolin-5-yl)-1H-indol-3-yl]butan-1-amine

C22H21Cl2N3O — CID 3502542

IUPAC4-[6,7-dichloro-2-(8-methoxyquinolin-5-yl)-1H-indol-3-yl]butan-1-amine
SMILESCOc1ccc(-c2[nH]c3c(Cl)c(Cl)ccc3c2CCCCN)c2cccnc12
InChIInChI=1S/C22H21Cl2N3O/c1-28-18-10-8-15(14-6-4-12-26-21(14)18)20-13(5-2-3-11-25)16-7-9-17(23)19(24)22(16)27-20/h4,6-10,12,27H,2-3,5,11,25H2,1H3
InChIKeyJRLUGZXQVDMNBT-UHFFFAOYSA-N
MW414.34 g/mol
LogP5.98
Rot. Bonds6

About 4-[6,7-dichloro-2-(8-methoxyquinolin-5-yl)-1H-indol-3-yl]butan-1-amine

4-[6,7-dichloro-2-(8-methoxyquinolin-5-yl)-1H-indol-3-yl]butan-1-amine (PubChem CID 3502542) has the molecular formula C22H21Cl2N3O and a molecular weight of 414.34 g/mol. Its IUPAC name is 4-[6,7-dichloro-2-(8-methoxyquinolin-5-yl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[6,7-dichloro-2-(8-methoxyquinolin-5-yl)-1H-indol-3-yl]butan-1-amine
PubChem CID3502542
Molecular FormulaC22H21Cl2N3O
Molecular Weight414.34 g/mol
Exact Mass413.11
IUPAC Name4-[6,7-dichloro-2-(8-methoxyquinolin-5-yl)-1H-indol-3-yl]butan-1-amine
SMILESCOc1ccc(-c2[nH]c3c(Cl)c(Cl)ccc3c2CCCCN)c2cccnc12
InChIInChI=1S/C22H21Cl2N3O/c1-28-18-10-8-15(14-6-4-12-26-21(14)18)20-13(5-2-3-11-25)16-7-9-17(23)19(24)22(16)27-20/h4,6-10,12,27H,2-3,5,11,25H2,1H3
InChIKeyJRLUGZXQVDMNBT-UHFFFAOYSA-N
XLogP5.98
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.34
LogP ≤ 55.98
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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Related Compounds

4-[5-butan-2-yl-2-(8-methoxyquinolin-5-yl)-1H-indol-3-yl]butan-1-amine
CID 3357825
4-[4,6-dichloro-2-(8-methoxy-2-methylquinolin-5-yl)-1H-indol-3-yl]butan-1-amine
CID 3449865
4-[6-chloro-2-(2-methoxy-5-methylsulfanylphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 4233661
4-[2-(5-chloro-2-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 5217496
4-[2-(8-methoxy-2-methylquinolin-5-yl)-5-phenyl-1H-indol-3-yl]butan-1-amine
CID 4281655
4-[4-chloro-2-(1-methoxynaphthalen-2-yl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3449714
4-[7-chloro-2-(3-methoxynaphthalen-2-yl)-1H-indol-3-yl]butan-1-amine
CID 5037572
4-[2-(5-bromoquinolin-8-yl)-5-methoxy-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3331930
4-[2-(2,3-dimethoxyphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 4214505
4-[2-(5-bromoquinolin-8-yl)-1H-benzo[g]indol-3-yl]butan-1-amine
CID 4012728
4-[5-chloro-2-(6-methoxyquinolin-5-yl)-1H-indol-3-yl]butan-1-amine
CID 5139293
4-[2-(8-methoxy-2-methylquinolin-5-yl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4310170

Frequently Asked Questions

What is the IUPAC name of 4-[6,7-dichloro-2-(8-methoxyquinolin-5-yl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[6,7-dichloro-2-(8-methoxyquinolin-5-yl)-1H-indol-3-yl]butan-1-amine (CID 3502542) is 4-[6,7-dichloro-2-(8-methoxyquinolin-5-yl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[6,7-dichloro-2-(8-methoxyquinolin-5-yl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[6,7-dichloro-2-(8-methoxyquinolin-5-yl)-1H-indol-3-yl]butan-1-amine is COc1ccc(-c2[nH]c3c(Cl)c(Cl)ccc3c2CCCCN)c2cccnc12.
What is the InChIKey of 4-[6,7-dichloro-2-(8-methoxyquinolin-5-yl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is JRLUGZXQVDMNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O/c1-28-18-10-8-15(14-6-4-12-26-21(14)18)20-13(5-2-3-11-25)16-7-9-17(23)19(24)22(16)27-20/h4,6-10,12,27H,2-3,5,11,25H2,1H3.
What are the key properties of 4-[6,7-dichloro-2-(8-methoxyquinolin-5-yl)-1H-indol-3-yl]butan-1-amine?
4-[6,7-dichloro-2-(8-methoxyquinolin-5-yl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 414.34 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6,7-dichloro-2-(8-methoxyquinolin-5-yl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3502542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).