N-[[1-[(3,5-dibromophenyl)methyl]indol-3-yl]methyl]-N'-(4-methoxyquinolin-2-yl)propane-1,3-diamine

C29H28Br2N4O — CID 10304301

IUPACN-[[1-[(3,5-dibromophenyl)methyl]indol-3-yl]methyl]-N'-(4-methoxyquinolin-2-yl)propane-1,3-diamine
SMILESCOc1cc(NCCCNCc2cn(Cc3cc(Br)cc(Br)c3)c3ccccc23)nc2ccccc12
InChIInChI=1S/C29H28Br2N4O/c1-36-28-16-29(34-26-9-4-2-8-25(26)28)33-12-6-11-32-17-21-19-35(27-10-5-3-7-24(21)27)18-20-13-22(30)15-23(31)14-20/h2-5,7-10,13-16,19,32H,6,11-12,17-18H2,1H3,(H,33,34)
InChIKeyLEQSNAOIRPQHDE-UHFFFAOYSA-N
MW608.38 g/mol
LogP7.36
Rot. Bonds10

About N-[[1-[(3,5-dibromophenyl)methyl]indol-3-yl]methyl]-N'-(4-methoxyquinolin-2-yl)propane-1,3-diamine

N-[[1-[(3,5-dibromophenyl)methyl]indol-3-yl]methyl]-N'-(4-methoxyquinolin-2-yl)propane-1,3-diamine (PubChem CID 10304301) has the molecular formula C29H28Br2N4O and a molecular weight of 608.38 g/mol. Its IUPAC name is N-[[1-[(3,5-dibromophenyl)methyl]indol-3-yl]methyl]-N'-(4-methoxyquinolin-2-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN-[[1-[(3,5-dibromophenyl)methyl]indol-3-yl]methyl]-N'-(4-methoxyquinolin-2-yl)propane-1,3-diamine
PubChem CID10304301
Molecular FormulaC29H28Br2N4O
Molecular Weight608.38 g/mol
Exact Mass606.06
IUPAC NameN-[[1-[(3,5-dibromophenyl)methyl]indol-3-yl]methyl]-N'-(4-methoxyquinolin-2-yl)propane-1,3-diamine
SMILESCOc1cc(NCCCNCc2cn(Cc3cc(Br)cc(Br)c3)c3ccccc23)nc2ccccc12
InChIInChI=1S/C29H28Br2N4O/c1-36-28-16-29(34-26-9-4-2-8-25(26)28)33-12-6-11-32-17-21-19-35(27-10-5-3-7-24(21)27)18-20-13-22(30)15-23(31)14-20/h2-5,7-10,13-16,19,32H,6,11-12,17-18H2,1H3,(H,33,34)
InChIKeyLEQSNAOIRPQHDE-UHFFFAOYSA-N
XLogP7.36
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.38
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[[1-[(3,5-dibromophenyl)methyl]indol-3-yl]methyl]-N'-(4-methoxyquinolin-2-yl)propane-1,3-diamine?
The IUPAC name of N-[[1-[(3,5-dibromophenyl)methyl]indol-3-yl]methyl]-N'-(4-methoxyquinolin-2-yl)propane-1,3-diamine (CID 10304301) is N-[[1-[(3,5-dibromophenyl)methyl]indol-3-yl]methyl]-N'-(4-methoxyquinolin-2-yl)propane-1,3-diamine.
What is the SMILES notation for N-[[1-[(3,5-dibromophenyl)methyl]indol-3-yl]methyl]-N'-(4-methoxyquinolin-2-yl)propane-1,3-diamine?
The canonical SMILES for N-[[1-[(3,5-dibromophenyl)methyl]indol-3-yl]methyl]-N'-(4-methoxyquinolin-2-yl)propane-1,3-diamine is COc1cc(NCCCNCc2cn(Cc3cc(Br)cc(Br)c3)c3ccccc23)nc2ccccc12.
What is the InChIKey of N-[[1-[(3,5-dibromophenyl)methyl]indol-3-yl]methyl]-N'-(4-methoxyquinolin-2-yl)propane-1,3-diamine?
The InChIKey is LEQSNAOIRPQHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Br2N4O/c1-36-28-16-29(34-26-9-4-2-8-25(26)28)33-12-6-11-32-17-21-19-35(27-10-5-3-7-24(21)27)18-20-13-22(30)15-23(31)14-20/h2-5,7-10,13-16,19,32H,6,11-12,17-18H2,1H3,(H,33,34).
What are the key properties of N-[[1-[(3,5-dibromophenyl)methyl]indol-3-yl]methyl]-N'-(4-methoxyquinolin-2-yl)propane-1,3-diamine?
N-[[1-[(3,5-dibromophenyl)methyl]indol-3-yl]methyl]-N'-(4-methoxyquinolin-2-yl)propane-1,3-diamine has a molecular weight of 608.38 g/mol, XLogP of 7.36, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3,5-dibromophenyl)methyl]indol-3-yl]methyl]-N'-(4-methoxyquinolin-2-yl)propane-1,3-diamine is sourced from PubChem (CID 10304301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).