4-[2-(1H-indol-3-yl)ethyl]-1'-methyl-N-pyridin-4-ylspiro[3H-1,4-benzoxazine-2,4'-piperidine]-7-amine

C28H31N5O — CID 59452388

About 4-[2-(1H-indol-3-yl)ethyl]-1'-methyl-N-pyridin-4-ylspiro[3H-1,4-benzoxazine-2,4'-piperidine]-7-amine

4-[2-(1H-indol-3-yl)ethyl]-1'-methyl-N-pyridin-4-ylspiro[3H-1,4-benzoxazine-2,4'-piperidine]-7-amine (PubChem CID 59452388) has the molecular formula C28H31N5O and a molecular weight of 453.59 g/mol. Its IUPAC name is 4-[2-(1H-indol-3-yl)ethyl]-1'-methyl-N-pyridin-4-ylspiro[3H-1,4-benzoxazine-2,4'-piperidine]-7-amine.

Molecular Properties

• Compound Name: 4-[2-(1H-indol-3-yl)ethyl]-1'-methyl-N-pyridin-4-ylspiro[3H-1,4-benzoxazine-2,4'-piperidine]-7-amine
• PubChem CID: 59452388
• Molecular Formula: C28H31N5O
• Molecular Weight: 453.59 g/mol
• Exact Mass: 453.25
• IUPAC Name: 4-[2-(1H-indol-3-yl)ethyl]-1'-methyl-N-pyridin-4-ylspiro[3H-1,4-benzoxazine-2,4'-piperidine]-7-amine
• SMILES: CN1CCC2(CC1)CN(CCc1c[nH]c3ccccc13)c1ccc(Nc3ccncc3)cc1O2
• InChI: InChI=1S/C28H31N5O/c1-32-16-11-28(12-17-32)20-33(15-10-21-19-30-25-5-3-2-4-24(21)25)26-7-6-23(18-27(26)34-28)31-22-8-13-29-14-9-22/h2-9,13-14,18-19,30H,10-12,15-17,20H2,1H3,(H,29,31)
• InChIKey: YDAKRQRJERQMOG-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 56.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.59
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-indol-3-yl)ethyl]-1'-methyl-N-pyridin-4-ylspiro[3H-1,4-benzoxazine-2,4'-piperidine]-7-amine?

The IUPAC name of 4-[2-(1H-indol-3-yl)ethyl]-1'-methyl-N-pyridin-4-ylspiro[3H-1,4-benzoxazine-2,4'-piperidine]-7-amine (CID 59452388) is 4-[2-(1H-indol-3-yl)ethyl]-1'-methyl-N-pyridin-4-ylspiro[3H-1,4-benzoxazine-2,4'-piperidine]-7-amine.

What is the SMILES notation for 4-[2-(1H-indol-3-yl)ethyl]-1'-methyl-N-pyridin-4-ylspiro[3H-1,4-benzoxazine-2,4'-piperidine]-7-amine?

The canonical SMILES for 4-[2-(1H-indol-3-yl)ethyl]-1'-methyl-N-pyridin-4-ylspiro[3H-1,4-benzoxazine-2,4'-piperidine]-7-amine is CN1CCC2(CC1)CN(CCc1c[nH]c3ccccc13)c1ccc(Nc3ccncc3)cc1O2.

What is the InChIKey of 4-[2-(1H-indol-3-yl)ethyl]-1'-methyl-N-pyridin-4-ylspiro[3H-1,4-benzoxazine-2,4'-piperidine]-7-amine?

The InChIKey is YDAKRQRJERQMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O/c1-32-16-11-28(12-17-32)20-33(15-10-21-19-30-25-5-3-2-4-24(21)25)26-7-6-23(18-27(26)34-28)31-22-8-13-29-14-9-22/h2-9,13-14,18-19,30H,10-12,15-17,20H2,1H3,(H,29,31).

What are the key properties of 4-[2-(1H-indol-3-yl)ethyl]-1'-methyl-N-pyridin-4-ylspiro[3H-1,4-benzoxazine-2,4'-piperidine]-7-amine?

4-[2-(1H-indol-3-yl)ethyl]-1'-methyl-N-pyridin-4-ylspiro[3H-1,4-benzoxazine-2,4'-piperidine]-7-amine has a molecular weight of 453.59 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(1H-indol-3-yl)ethyl]-1'-methyl-N-pyridin-4-ylspiro[3H-1,4-benzoxazine-2,4'-piperidine]-7-amine is sourced from PubChem (CID 59452388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).