[2,2-dimethyl-3-[5-[1-[6-(2-methylhydrazinyl)hexyl]pyrrolidin-3-yl]-2-(2-propan-2-yl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)indol-3-yl]propyl] formate

C35H50F3N5O2 — CID 166145566

About [2,2-dimethyl-3-[5-[1-[6-(2-methylhydrazinyl)hexyl]pyrrolidin-3-yl]-2-(2-propan-2-yl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)indol-3-yl]propyl] formate

[2,2-dimethyl-3-[5-[1-[6-(2-methylhydrazinyl)hexyl]pyrrolidin-3-yl]-2-(2-propan-2-yl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)indol-3-yl]propyl] formate (PubChem CID 166145566) has the molecular formula C35H50F3N5O2 and a molecular weight of 629.81 g/mol. Its IUPAC name is [2,2-dimethyl-3-[5-[1-[6-(2-methylhydrazinyl)hexyl]pyrrolidin-3-yl]-2-(2-propan-2-yl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)indol-3-yl]propyl] formate.

Molecular Properties

• Compound Name: [2,2-dimethyl-3-[5-[1-[6-(2-methylhydrazinyl)hexyl]pyrrolidin-3-yl]-2-(2-propan-2-yl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)indol-3-yl]propyl] formate
• PubChem CID: 166145566
• Molecular Formula: C35H50F3N5O2
• Molecular Weight: 629.81 g/mol
• Exact Mass: 629.39
• IUPAC Name: [2,2-dimethyl-3-[5-[1-[6-(2-methylhydrazinyl)hexyl]pyrrolidin-3-yl]-2-(2-propan-2-yl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)indol-3-yl]propyl] formate
• SMILES: CNNCCCCCCN1CCC(c2ccc3c(c2)c(CC(C)(C)COC=O)c(-c2cccnc2C(C)C)n3CC(F)(F)F)C1
• InChI: InChI=1S/C35H50F3N5O2/c1-25(2)32-28(11-10-15-40-32)33-30(20-34(3,4)23-45-24-44)29-19-26(12-13-31(29)43(33)22-35(36,37)38)27-14-18-42(21-27)17-9-7-6-8-16-41-39-5/h10-13,15,19,24-25,27,39,41H,6-9,14,16-18,20-23H2,1-5H3
• InChIKey: XRHLIXDRNWRVRD-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.81
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-[5-[1-[6-(2-methylhydrazinyl)hexyl]pyrrolidin-3-yl]-2-(2-propan-2-yl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)indol-3-yl]propyl] formate?

The IUPAC name of [2,2-dimethyl-3-[5-[1-[6-(2-methylhydrazinyl)hexyl]pyrrolidin-3-yl]-2-(2-propan-2-yl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)indol-3-yl]propyl] formate (CID 166145566) is [2,2-dimethyl-3-[5-[1-[6-(2-methylhydrazinyl)hexyl]pyrrolidin-3-yl]-2-(2-propan-2-yl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)indol-3-yl]propyl] formate.

What is the SMILES notation for [2,2-dimethyl-3-[5-[1-[6-(2-methylhydrazinyl)hexyl]pyrrolidin-3-yl]-2-(2-propan-2-yl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)indol-3-yl]propyl] formate?

The canonical SMILES for [2,2-dimethyl-3-[5-[1-[6-(2-methylhydrazinyl)hexyl]pyrrolidin-3-yl]-2-(2-propan-2-yl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)indol-3-yl]propyl] formate is CNNCCCCCCN1CCC(c2ccc3c(c2)c(CC(C)(C)COC=O)c(-c2cccnc2C(C)C)n3CC(F)(F)F)C1.

What is the InChIKey of [2,2-dimethyl-3-[5-[1-[6-(2-methylhydrazinyl)hexyl]pyrrolidin-3-yl]-2-(2-propan-2-yl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)indol-3-yl]propyl] formate?

The InChIKey is XRHLIXDRNWRVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50F3N5O2/c1-25(2)32-28(11-10-15-40-32)33-30(20-34(3,4)23-45-24-44)29-19-26(12-13-31(29)43(33)22-35(36,37)38)27-14-18-42(21-27)17-9-7-6-8-16-41-39-5/h10-13,15,19,24-25,27,39,41H,6-9,14,16-18,20-23H2,1-5H3.

What are the key properties of [2,2-dimethyl-3-[5-[1-[6-(2-methylhydrazinyl)hexyl]pyrrolidin-3-yl]-2-(2-propan-2-yl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)indol-3-yl]propyl] formate?

[2,2-dimethyl-3-[5-[1-[6-(2-methylhydrazinyl)hexyl]pyrrolidin-3-yl]-2-(2-propan-2-yl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)indol-3-yl]propyl] formate has a molecular weight of 629.81 g/mol, XLogP of 7.20, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2-dimethyl-3-[5-[1-[6-(2-methylhydrazinyl)hexyl]pyrrolidin-3-yl]-2-(2-propan-2-yl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)indol-3-yl]propyl] formate is sourced from PubChem (CID 166145566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).