[3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] formate

C35H46F3N5O4 — CID 176677300

About [3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] formate

[3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] formate (PubChem CID 176677300) has the molecular formula C35H46F3N5O4 and a molecular weight of 657.78 g/mol. Its IUPAC name is [3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] formate.

Molecular Properties

• Compound Name: [3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] formate
• PubChem CID: 176677300
• Molecular Formula: C35H46F3N5O4
• Molecular Weight: 657.78 g/mol
• Exact Mass: 657.35
• IUPAC Name: [3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] formate
• SMILES: COC(C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c(CC(C)(C)COC=O)c2cc(N3CCOCC3)ccc2n1CC(F)(F)F
• InChI: InChI=1S/C35H46F3N5O4/c1-24(45-4)32-29(18-27(20-39-32)41-11-9-40(10-12-41)25-5-6-25)33-30(19-34(2,3)22-47-23-44)28-17-26(42-13-15-46-16-14-42)7-8-31(28)43(33)21-35(36,37)38/h7-8,17-18,20,23-25H,5-6,9-16,19,21-22H2,1-4H3
• InChIKey: LELGQNUJZAPFIM-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 72.30 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.78
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] formate?

The IUPAC name of [3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] formate (CID 176677300) is [3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] formate.

What is the SMILES notation for [3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] formate?

The canonical SMILES for [3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] formate is COC(C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c(CC(C)(C)COC=O)c2cc(N3CCOCC3)ccc2n1CC(F)(F)F.

What is the InChIKey of [3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] formate?

The InChIKey is LELGQNUJZAPFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46F3N5O4/c1-24(45-4)32-29(18-27(20-39-32)41-11-9-40(10-12-41)25-5-6-25)33-30(19-34(2,3)22-47-23-44)28-17-26(42-13-15-46-16-14-42)7-8-31(28)43(33)21-35(36,37)38/h7-8,17-18,20,23-25H,5-6,9-16,19,21-22H2,1-4H3.

What are the key properties of [3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] formate?

[3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] formate has a molecular weight of 657.78 g/mol, XLogP of 5.84, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] formate is sourced from PubChem (CID 176677300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).