N-[(E)-[4-(dipropylamino)-6-[2-(methylamino)ethoxy]-1,3,5-triazin-2-yl]methylideneamino]-1H-indol-3-amine

C21H30N8O — CID 89358286

IUPACN-[(E)-[4-(dipropylamino)-6-[2-(methylamino)ethoxy]-1,3,5-triazin-2-yl]methylideneamino]-1H-indol-3-amine
SMILESCCCN(CCC)c1nc(/C=N/Nc2c[nH]c3ccccc23)nc(OCCNC)n1
InChIInChI=1S/C21H30N8O/c1-4-11-29(12-5-2)20-25-19(26-21(27-20)30-13-10-22-3)15-24-28-18-14-23-17-9-7-6-8-16(17)18/h6-9,14-15,22-23,28H,4-5,10-13H2,1-3H3/b24-15+
InChIKeyQVHSGCONWVKZED-BUVRLJJBSA-N
MW410.53 g/mol
LogP3.02
Rot. Bonds12

About N-[(E)-[4-(dipropylamino)-6-[2-(methylamino)ethoxy]-1,3,5-triazin-2-yl]methylideneamino]-1H-indol-3-amine

N-[(E)-[4-(dipropylamino)-6-[2-(methylamino)ethoxy]-1,3,5-triazin-2-yl]methylideneamino]-1H-indol-3-amine (PubChem CID 89358286) has the molecular formula C21H30N8O and a molecular weight of 410.53 g/mol. Its IUPAC name is N-[(E)-[4-(dipropylamino)-6-[2-(methylamino)ethoxy]-1,3,5-triazin-2-yl]methylideneamino]-1H-indol-3-amine.

Molecular Properties

Compound NameN-[(E)-[4-(dipropylamino)-6-[2-(methylamino)ethoxy]-1,3,5-triazin-2-yl]methylideneamino]-1H-indol-3-amine
PubChem CID89358286
Molecular FormulaC21H30N8O
Molecular Weight410.53 g/mol
Exact Mass410.25
IUPAC NameN-[(E)-[4-(dipropylamino)-6-[2-(methylamino)ethoxy]-1,3,5-triazin-2-yl]methylideneamino]-1H-indol-3-amine
SMILESCCCN(CCC)c1nc(/C=N/Nc2c[nH]c3ccccc23)nc(OCCNC)n1
InChIInChI=1S/C21H30N8O/c1-4-11-29(12-5-2)20-25-19(26-21(27-20)30-13-10-22-3)15-24-28-18-14-23-17-9-7-6-8-16(17)18/h6-9,14-15,22-23,28H,4-5,10-13H2,1-3H3/b24-15+
InChIKeyQVHSGCONWVKZED-BUVRLJJBSA-N
XLogP3.02
TPSA103.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(dipropylamino)-6-[2-(methylamino)ethoxy]-1,3,5-triazin-2-yl]methylideneamino]-1H-indol-3-amine?
The IUPAC name of N-[(E)-[4-(dipropylamino)-6-[2-(methylamino)ethoxy]-1,3,5-triazin-2-yl]methylideneamino]-1H-indol-3-amine (CID 89358286) is N-[(E)-[4-(dipropylamino)-6-[2-(methylamino)ethoxy]-1,3,5-triazin-2-yl]methylideneamino]-1H-indol-3-amine.
What is the SMILES notation for N-[(E)-[4-(dipropylamino)-6-[2-(methylamino)ethoxy]-1,3,5-triazin-2-yl]methylideneamino]-1H-indol-3-amine?
The canonical SMILES for N-[(E)-[4-(dipropylamino)-6-[2-(methylamino)ethoxy]-1,3,5-triazin-2-yl]methylideneamino]-1H-indol-3-amine is CCCN(CCC)c1nc(/C=N/Nc2c[nH]c3ccccc23)nc(OCCNC)n1.
What is the InChIKey of N-[(E)-[4-(dipropylamino)-6-[2-(methylamino)ethoxy]-1,3,5-triazin-2-yl]methylideneamino]-1H-indol-3-amine?
The InChIKey is QVHSGCONWVKZED-BUVRLJJBSA-N. The full InChI is InChI=1S/C21H30N8O/c1-4-11-29(12-5-2)20-25-19(26-21(27-20)30-13-10-22-3)15-24-28-18-14-23-17-9-7-6-8-16(17)18/h6-9,14-15,22-23,28H,4-5,10-13H2,1-3H3/b24-15+.
What are the key properties of N-[(E)-[4-(dipropylamino)-6-[2-(methylamino)ethoxy]-1,3,5-triazin-2-yl]methylideneamino]-1H-indol-3-amine?
N-[(E)-[4-(dipropylamino)-6-[2-(methylamino)ethoxy]-1,3,5-triazin-2-yl]methylideneamino]-1H-indol-3-amine has a molecular weight of 410.53 g/mol, XLogP of 3.02, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(dipropylamino)-6-[2-(methylamino)ethoxy]-1,3,5-triazin-2-yl]methylideneamino]-1H-indol-3-amine is sourced from PubChem (CID 89358286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).