tert-butyl 3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropanoate;methane

C26H35N3O2 — CID 158497005

About tert-butyl 3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropanoate;methane

tert-butyl 3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropanoate;methane (PubChem CID 158497005) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is tert-butyl 3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropanoate;methane.

Molecular Properties

• Compound Name: tert-butyl 3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropanoate;methane
• PubChem CID: 158497005
• Molecular Formula: C26H35N3O2
• Molecular Weight: 421.59 g/mol
• Exact Mass: 421.27
• IUPAC Name: tert-butyl 3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropanoate;methane
• SMILES: C.Cc1ccc2c(c1)c1c(n2CC(C(=O)OC(C)(C)C)c2ccncc2)CCN(C)C1
• InChI: InChI=1S/C25H31N3O2.CH4/c1-17-6-7-22-19(14-17)21-15-27(5)13-10-23(21)28(22)16-20(18-8-11-26-12-9-18)24(29)30-25(2,3)4;/h6-9,11-12,14,20H,10,13,15-16H2,1-5H3;1H4
• InChIKey: HJKMXRFFMPNIJS-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 47.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.59
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropanoate;methane?

The IUPAC name of tert-butyl 3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropanoate;methane (CID 158497005) is tert-butyl 3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropanoate;methane.

What is the SMILES notation for tert-butyl 3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropanoate;methane?

The canonical SMILES for tert-butyl 3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropanoate;methane is C.Cc1ccc2c(c1)c1c(n2CC(C(=O)OC(C)(C)C)c2ccncc2)CCN(C)C1.

What is the InChIKey of tert-butyl 3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropanoate;methane?

The InChIKey is HJKMXRFFMPNIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2.CH4/c1-17-6-7-22-19(14-17)21-15-27(5)13-10-23(21)28(22)16-20(18-8-11-26-12-9-18)24(29)30-25(2,3)4;/h6-9,11-12,14,20H,10,13,15-16H2,1-5H3;1H4.

What are the key properties of tert-butyl 3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropanoate;methane?

tert-butyl 3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropanoate;methane has a molecular weight of 421.59 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropanoate;methane is sourced from PubChem (CID 158497005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).