tert-butyl 8-(4,4-difluoropiperidine-1-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate

C22H27F2N3O3 — CID 68591101

IUPACtert-butyl 8-(4,4-difluoropiperidine-1-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]c3ccc(C(=O)N4CCC(F)(F)CC4)cc3c2C1
InChIInChI=1S/C22H27F2N3O3/c1-21(2,3)30-20(29)27-9-6-18-16(13-27)15-12-14(4-5-17(15)25-18)19(28)26-10-7-22(23,24)8-11-26/h4-5,12,25H,6-11,13H2,1-3H3
InChIKeySSDWVFYSVWUNQF-UHFFFAOYSA-N
MW419.47 g/mol
LogP4.33
Rot. Bonds1

About tert-butyl 8-(4,4-difluoropiperidine-1-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate

tert-butyl 8-(4,4-difluoropiperidine-1-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate (PubChem CID 68591101) has the molecular formula C22H27F2N3O3 and a molecular weight of 419.47 g/mol. Its IUPAC name is tert-butyl 8-(4,4-difluoropiperidine-1-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(4,4-difluoropiperidine-1-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
PubChem CID68591101
Molecular FormulaC22H27F2N3O3
Molecular Weight419.47 g/mol
Exact Mass419.20
IUPAC Nametert-butyl 8-(4,4-difluoropiperidine-1-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]c3ccc(C(=O)N4CCC(F)(F)CC4)cc3c2C1
InChIInChI=1S/C22H27F2N3O3/c1-21(2,3)30-20(29)27-9-6-18-16(13-27)15-12-14(4-5-17(15)25-18)19(28)26-10-7-22(23,24)8-11-26/h4-5,12,25H,6-11,13H2,1-3H3
InChIKeySSDWVFYSVWUNQF-UHFFFAOYSA-N
XLogP4.33
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 8-(4,4-difluoropiperidine-1-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 8-(3-methylpiperidine-1-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 59315897
tert-butyl 5-(cyclobutylmethyl)-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;tert-butyl 8-(4-methylpiperidine-1-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 158387909
2-(3,4-dimethylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 113081838
methyl 2-(4-methoxycarbonylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32756389
(4-fluorophenyl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 4909744
2-propanoyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 56766556
2-[4-(dimethylsulfamoyl)benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 75414304
methyl 2-(2,3-dihydro-1H-indene-5-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757669
methyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 113089288
(3,4-dimethoxyphenyl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 4839273
(4-bromophenyl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 32849584
tert-butyl 11-methylsulfanyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate
CID 122580752

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(4,4-difluoropiperidine-1-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?
The IUPAC name of tert-butyl 8-(4,4-difluoropiperidine-1-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate (CID 68591101) is tert-butyl 8-(4,4-difluoropiperidine-1-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 8-(4,4-difluoropiperidine-1-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl 8-(4,4-difluoropiperidine-1-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate is CC(C)(C)OC(=O)N1CCc2[nH]c3ccc(C(=O)N4CCC(F)(F)CC4)cc3c2C1.
What is the InChIKey of tert-butyl 8-(4,4-difluoropiperidine-1-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?
The InChIKey is SSDWVFYSVWUNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O3/c1-21(2,3)30-20(29)27-9-6-18-16(13-27)15-12-14(4-5-17(15)25-18)19(28)26-10-7-22(23,24)8-11-26/h4-5,12,25H,6-11,13H2,1-3H3.
What are the key properties of tert-butyl 8-(4,4-difluoropiperidine-1-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?
tert-butyl 8-(4,4-difluoropiperidine-1-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate has a molecular weight of 419.47 g/mol, XLogP of 4.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(4,4-difluoropiperidine-1-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate is sourced from PubChem (CID 68591101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).