N-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine

C30H32N6O2 — CID 53265483

About N-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine

N-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 53265483) has the molecular formula C30H32N6O2 and a molecular weight of 508.63 g/mol. Its IUPAC name is N-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

• Compound Name: N-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine
• PubChem CID: 53265483
• Molecular Formula: C30H32N6O2
• Molecular Weight: 508.63 g/mol
• Exact Mass: 508.26
• IUPAC Name: N-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine
• SMILES: CCn1c2ccccc2c2nnc(N/N=C/c3ccc(OCc4ccc(C(C)(C)C)cc4)c(OC)c3)nc21
• InChI: InChI=1S/C30H32N6O2/c1-6-36-24-10-8-7-9-23(24)27-28(36)32-29(35-33-27)34-31-18-21-13-16-25(26(17-21)37-5)38-19-20-11-14-22(15-12-20)30(2,3)4/h7-18H,6,19H2,1-5H3,(H,32,34,35)/b31-18+
• InChIKey: KTTQZCZTEVTLEY-FDAWAROLSA-N
• XLogP: 6.33
• TPSA: 86.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.63
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine?

The IUPAC name of N-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine (CID 53265483) is N-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine.

What is the SMILES notation for N-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine?

The canonical SMILES for N-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine is CCn1c2ccccc2c2nnc(N/N=C/c3ccc(OCc4ccc(C(C)(C)C)cc4)c(OC)c3)nc21.

What is the InChIKey of N-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine?

The InChIKey is KTTQZCZTEVTLEY-FDAWAROLSA-N. The full InChI is InChI=1S/C30H32N6O2/c1-6-36-24-10-8-7-9-23(24)27-28(36)32-29(35-33-27)34-31-18-21-13-16-25(26(17-21)37-5)38-19-20-11-14-22(15-12-20)30(2,3)4/h7-18H,6,19H2,1-5H3,(H,32,34,35)/b31-18+.

What are the key properties of N-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine?

N-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 508.63 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 53265483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).