tert-butyl 3-[7-chloro-4-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidine-1-carboxylate

C23H32ClFN2O3 — CID 67535306

IUPACtert-butyl 3-[7-chloro-4-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidine-1-carboxylate
SMILESCOCCCn1c(C2CCCN(C(=O)OC(C)(C)C)C2)c(C)c2c(F)ccc(Cl)c21
InChIInChI=1S/C23H32ClFN2O3/c1-15-19-18(25)10-9-17(24)21(19)27(12-7-13-29-5)20(15)16-8-6-11-26(14-16)22(28)30-23(2,3)4/h9-10,16H,6-8,11-14H2,1-5H3
InChIKeyNVIIOPGXNKJPLK-UHFFFAOYSA-N
MW438.97 g/mol
LogP5.89
Rot. Bonds5

About tert-butyl 3-[7-chloro-4-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidine-1-carboxylate

tert-butyl 3-[7-chloro-4-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidine-1-carboxylate (PubChem CID 67535306) has the molecular formula C23H32ClFN2O3 and a molecular weight of 438.97 g/mol. Its IUPAC name is tert-butyl 3-[7-chloro-4-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-chloro-4-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidine-1-carboxylate
PubChem CID67535306
Molecular FormulaC23H32ClFN2O3
Molecular Weight438.97 g/mol
Exact Mass438.21
IUPAC Nametert-butyl 3-[7-chloro-4-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidine-1-carboxylate
SMILESCOCCCn1c(C2CCCN(C(=O)OC(C)(C)C)C2)c(C)c2c(F)ccc(Cl)c21
InChIInChI=1S/C23H32ClFN2O3/c1-15-19-18(25)10-9-17(24)21(19)27(12-7-13-29-5)20(15)16-8-6-11-26(14-16)22(28)30-23(2,3)4/h9-10,16H,6-8,11-14H2,1-5H3
InChIKeyNVIIOPGXNKJPLK-UHFFFAOYSA-N
XLogP5.89
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.97
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[7-chloro-4-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-chloro-4-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[7-chloro-4-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidine-1-carboxylate (CID 67535306) is tert-butyl 3-[7-chloro-4-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-chloro-4-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[7-chloro-4-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidine-1-carboxylate is COCCCn1c(C2CCCN(C(=O)OC(C)(C)C)C2)c(C)c2c(F)ccc(Cl)c21.
What is the InChIKey of tert-butyl 3-[7-chloro-4-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidine-1-carboxylate?
The InChIKey is NVIIOPGXNKJPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClFN2O3/c1-15-19-18(25)10-9-17(24)21(19)27(12-7-13-29-5)20(15)16-8-6-11-26(14-16)22(28)30-23(2,3)4/h9-10,16H,6-8,11-14H2,1-5H3.
What are the key properties of tert-butyl 3-[7-chloro-4-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidine-1-carboxylate?
tert-butyl 3-[7-chloro-4-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidine-1-carboxylate has a molecular weight of 438.97 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-chloro-4-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67535306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).