N'-[1-(1H-indol-2-yl)-2-phenylethyl]-N-(4-methoxyquinolin-2-yl)propane-1,3-diamine

C29H30N4O — CID 22640722

IUPACN'-[1-(1H-indol-2-yl)-2-phenylethyl]-N-(4-methoxyquinolin-2-yl)propane-1,3-diamine
SMILESCOc1cc(NCCCNC(Cc2ccccc2)c2cc3ccccc3[nH]2)nc2ccccc12
InChIInChI=1S/C29H30N4O/c1-34-28-20-29(33-25-15-8-6-13-23(25)28)31-17-9-16-30-26(18-21-10-3-2-4-11-21)27-19-22-12-5-7-14-24(22)32-27/h2-8,10-15,19-20,26,30,32H,9,16-18H2,1H3,(H,31,33)
InChIKeyVGEDNWUFELHISN-UHFFFAOYSA-N
MW450.59 g/mol
LogP6.10
Rot. Bonds10

About N'-[1-(1H-indol-2-yl)-2-phenylethyl]-N-(4-methoxyquinolin-2-yl)propane-1,3-diamine

N'-[1-(1H-indol-2-yl)-2-phenylethyl]-N-(4-methoxyquinolin-2-yl)propane-1,3-diamine (PubChem CID 22640722) has the molecular formula C29H30N4O and a molecular weight of 450.59 g/mol. Its IUPAC name is N'-[1-(1H-indol-2-yl)-2-phenylethyl]-N-(4-methoxyquinolin-2-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-[1-(1H-indol-2-yl)-2-phenylethyl]-N-(4-methoxyquinolin-2-yl)propane-1,3-diamine
PubChem CID22640722
Molecular FormulaC29H30N4O
Molecular Weight450.59 g/mol
Exact Mass450.24
IUPAC NameN'-[1-(1H-indol-2-yl)-2-phenylethyl]-N-(4-methoxyquinolin-2-yl)propane-1,3-diamine
SMILESCOc1cc(NCCCNC(Cc2ccccc2)c2cc3ccccc3[nH]2)nc2ccccc12
InChIInChI=1S/C29H30N4O/c1-34-28-20-29(33-25-15-8-6-13-23(25)28)31-17-9-16-30-26(18-21-10-3-2-4-11-21)27-19-22-12-5-7-14-24(22)32-27/h2-8,10-15,19-20,26,30,32H,9,16-18H2,1H3,(H,31,33)
InChIKeyVGEDNWUFELHISN-UHFFFAOYSA-N
XLogP6.10
TPSA61.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 56.10
H-Bond Donors ≤ 53
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 N'-[1-(1H-indol-2-yl)-2-phenylethyl]-N-(4-methoxyquinolin-2-yl)propane-1,3-diamine?
The IUPAC name of N'-[1-(1H-indol-2-yl)-2-phenylethyl]-N-(4-methoxyquinolin-2-yl)propane-1,3-diamine (CID 22640722) is N'-[1-(1H-indol-2-yl)-2-phenylethyl]-N-(4-methoxyquinolin-2-yl)propane-1,3-diamine.
What is the SMILES notation for N'-[1-(1H-indol-2-yl)-2-phenylethyl]-N-(4-methoxyquinolin-2-yl)propane-1,3-diamine?
The canonical SMILES for N'-[1-(1H-indol-2-yl)-2-phenylethyl]-N-(4-methoxyquinolin-2-yl)propane-1,3-diamine is COc1cc(NCCCNC(Cc2ccccc2)c2cc3ccccc3[nH]2)nc2ccccc12.
What is the InChIKey of N'-[1-(1H-indol-2-yl)-2-phenylethyl]-N-(4-methoxyquinolin-2-yl)propane-1,3-diamine?
The InChIKey is VGEDNWUFELHISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O/c1-34-28-20-29(33-25-15-8-6-13-23(25)28)31-17-9-16-30-26(18-21-10-3-2-4-11-21)27-19-22-12-5-7-14-24(22)32-27/h2-8,10-15,19-20,26,30,32H,9,16-18H2,1H3,(H,31,33).
What are the key properties of N'-[1-(1H-indol-2-yl)-2-phenylethyl]-N-(4-methoxyquinolin-2-yl)propane-1,3-diamine?
N'-[1-(1H-indol-2-yl)-2-phenylethyl]-N-(4-methoxyquinolin-2-yl)propane-1,3-diamine has a molecular weight of 450.59 g/mol, XLogP of 6.10, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(1H-indol-2-yl)-2-phenylethyl]-N-(4-methoxyquinolin-2-yl)propane-1,3-diamine is sourced from PubChem (CID 22640722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).