N-[(1-benzylindol-3-yl)methyl]-N'-(4-methoxyquinolin-2-yl)-2-methylpropane-1,3-diamine

C30H32N4O — CID 10276619

IUPACN-[(1-benzylindol-3-yl)methyl]-N'-(4-methoxyquinolin-2-yl)-2-methylpropane-1,3-diamine
SMILESCOc1cc(NCC(C)CNCc2cn(Cc3ccccc3)c3ccccc23)nc2ccccc12
InChIInChI=1S/C30H32N4O/c1-22(18-32-30-16-29(35-2)26-13-6-8-14-27(26)33-30)17-31-19-24-21-34(20-23-10-4-3-5-11-23)28-15-9-7-12-25(24)28/h3-16,21-22,31H,17-20H2,1-2H3,(H,32,33)
InChIKeyVQGITYQZZKWJFD-UHFFFAOYSA-N
MW464.61 g/mol
LogP6.08
Rot. Bonds10

About N-[(1-benzylindol-3-yl)methyl]-N'-(4-methoxyquinolin-2-yl)-2-methylpropane-1,3-diamine

N-[(1-benzylindol-3-yl)methyl]-N'-(4-methoxyquinolin-2-yl)-2-methylpropane-1,3-diamine (PubChem CID 10276619) has the molecular formula C30H32N4O and a molecular weight of 464.61 g/mol. Its IUPAC name is N-[(1-benzylindol-3-yl)methyl]-N'-(4-methoxyquinolin-2-yl)-2-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(1-benzylindol-3-yl)methyl]-N'-(4-methoxyquinolin-2-yl)-2-methylpropane-1,3-diamine
PubChem CID10276619
Molecular FormulaC30H32N4O
Molecular Weight464.61 g/mol
Exact Mass464.26
IUPAC NameN-[(1-benzylindol-3-yl)methyl]-N'-(4-methoxyquinolin-2-yl)-2-methylpropane-1,3-diamine
SMILESCOc1cc(NCC(C)CNCc2cn(Cc3ccccc3)c3ccccc23)nc2ccccc12
InChIInChI=1S/C30H32N4O/c1-22(18-32-30-16-29(35-2)26-13-6-8-14-27(26)33-30)17-31-19-24-21-34(20-23-10-4-3-5-11-23)28-15-9-7-12-25(24)28/h3-16,21-22,31H,17-20H2,1-2H3,(H,32,33)
InChIKeyVQGITYQZZKWJFD-UHFFFAOYSA-N
XLogP6.08
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylindol-3-yl)methyl]-N'-(4-methoxyquinolin-2-yl)-2-methylpropane-1,3-diamine?
The IUPAC name of N-[(1-benzylindol-3-yl)methyl]-N'-(4-methoxyquinolin-2-yl)-2-methylpropane-1,3-diamine (CID 10276619) is N-[(1-benzylindol-3-yl)methyl]-N'-(4-methoxyquinolin-2-yl)-2-methylpropane-1,3-diamine.
What is the SMILES notation for N-[(1-benzylindol-3-yl)methyl]-N'-(4-methoxyquinolin-2-yl)-2-methylpropane-1,3-diamine?
The canonical SMILES for N-[(1-benzylindol-3-yl)methyl]-N'-(4-methoxyquinolin-2-yl)-2-methylpropane-1,3-diamine is COc1cc(NCC(C)CNCc2cn(Cc3ccccc3)c3ccccc23)nc2ccccc12.
What is the InChIKey of N-[(1-benzylindol-3-yl)methyl]-N'-(4-methoxyquinolin-2-yl)-2-methylpropane-1,3-diamine?
The InChIKey is VQGITYQZZKWJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O/c1-22(18-32-30-16-29(35-2)26-13-6-8-14-27(26)33-30)17-31-19-24-21-34(20-23-10-4-3-5-11-23)28-15-9-7-12-25(24)28/h3-16,21-22,31H,17-20H2,1-2H3,(H,32,33).
What are the key properties of N-[(1-benzylindol-3-yl)methyl]-N'-(4-methoxyquinolin-2-yl)-2-methylpropane-1,3-diamine?
N-[(1-benzylindol-3-yl)methyl]-N'-(4-methoxyquinolin-2-yl)-2-methylpropane-1,3-diamine has a molecular weight of 464.61 g/mol, XLogP of 6.08, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylindol-3-yl)methyl]-N'-(4-methoxyquinolin-2-yl)-2-methylpropane-1,3-diamine is sourced from PubChem (CID 10276619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).