4-(8-chloro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)butan-1-amine

C17H20ClN3O — CID 54575715

IUPAC4-(8-chloro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)butan-1-amine
SMILESCOc1ccc2c3ccnc(C)c3n(CCCCN)c2c1Cl
InChIInChI=1S/C17H20ClN3O/c1-11-16-13(7-9-20-11)12-5-6-14(22-2)15(18)17(12)21(16)10-4-3-8-19/h5-7,9H,3-4,8,10,19H2,1-2H3
InChIKeyLORKEEHZMNRSDL-UHFFFAOYSA-N
MW317.82 g/mol
LogP3.90
Rot. Bonds5

About 4-(8-chloro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)butan-1-amine

4-(8-chloro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)butan-1-amine (PubChem CID 54575715) has the molecular formula C17H20ClN3O and a molecular weight of 317.82 g/mol. Its IUPAC name is 4-(8-chloro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)butan-1-amine.

Molecular Properties

Compound Name4-(8-chloro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)butan-1-amine
PubChem CID54575715
Molecular FormulaC17H20ClN3O
Molecular Weight317.82 g/mol
Exact Mass317.13
IUPAC Name4-(8-chloro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)butan-1-amine
SMILESCOc1ccc2c3ccnc(C)c3n(CCCCN)c2c1Cl
InChIInChI=1S/C17H20ClN3O/c1-11-16-13(7-9-20-11)12-5-6-14(22-2)15(18)17(12)21(16)10-4-3-8-19/h5-7,9H,3-4,8,10,19H2,1-2H3
InChIKeyLORKEEHZMNRSDL-UHFFFAOYSA-N
XLogP3.90
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(8-chloro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)butan-1-amine?
The IUPAC name of 4-(8-chloro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)butan-1-amine (CID 54575715) is 4-(8-chloro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)butan-1-amine.
What is the SMILES notation for 4-(8-chloro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)butan-1-amine?
The canonical SMILES for 4-(8-chloro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)butan-1-amine is COc1ccc2c3ccnc(C)c3n(CCCCN)c2c1Cl.
What is the InChIKey of 4-(8-chloro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)butan-1-amine?
The InChIKey is LORKEEHZMNRSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O/c1-11-16-13(7-9-20-11)12-5-6-14(22-2)15(18)17(12)21(16)10-4-3-8-19/h5-7,9H,3-4,8,10,19H2,1-2H3.
What are the key properties of 4-(8-chloro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)butan-1-amine?
4-(8-chloro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)butan-1-amine has a molecular weight of 317.82 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-chloro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)butan-1-amine is sourced from PubChem (CID 54575715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).