tert-butyl 4-[[4-chloro-3-cyano-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indol-8-yl]methyl]piperazine-1-carboxylate

C24H25ClF3N5O2 — CID 177179893

IUPACtert-butyl 4-[[4-chloro-3-cyano-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indol-8-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc3c(c2)c2ncc(C#N)c(Cl)c2n3CC(F)(F)F)CC1
InChIInChI=1S/C24H25ClF3N5O2/c1-23(2,3)35-22(34)32-8-6-31(7-9-32)13-15-4-5-18-17(10-15)20-21(33(18)14-24(26,27)28)19(25)16(11-29)12-30-20/h4-5,10,12H,6-9,13-14H2,1-3H3
InChIKeyRRUQDIORMPKKDW-UHFFFAOYSA-N
MW507.94 g/mol
LogP5.33
Rot. Bonds3

About tert-butyl 4-[[4-chloro-3-cyano-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indol-8-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-chloro-3-cyano-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indol-8-yl]methyl]piperazine-1-carboxylate (PubChem CID 177179893) has the molecular formula C24H25ClF3N5O2 and a molecular weight of 507.94 g/mol. Its IUPAC name is tert-butyl 4-[[4-chloro-3-cyano-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indol-8-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-chloro-3-cyano-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indol-8-yl]methyl]piperazine-1-carboxylate
PubChem CID177179893
Molecular FormulaC24H25ClF3N5O2
Molecular Weight507.94 g/mol
Exact Mass507.16
IUPAC Nametert-butyl 4-[[4-chloro-3-cyano-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indol-8-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc3c(c2)c2ncc(C#N)c(Cl)c2n3CC(F)(F)F)CC1
InChIInChI=1S/C24H25ClF3N5O2/c1-23(2,3)35-22(34)32-8-6-31(7-9-32)13-15-4-5-18-17(10-15)20-21(33(18)14-24(26,27)28)19(25)16(11-29)12-30-20/h4-5,10,12H,6-9,13-14H2,1-3H3
InChIKeyRRUQDIORMPKKDW-UHFFFAOYSA-N
XLogP5.33
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.94
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[4-chloro-3-cyano-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indol-8-yl]methyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 68767674
tert-butyl 4-[[4-(2-cyanophenyl)phenyl]methyl]piperazine-1-carboxylate
CID 16740697
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-(4-chloro-5-cyano-3-pyridinyl)piperazine-1-carboxylate
CID 162725339
tert-butyl 4-[(4-bromoisoquinolin-6-yl)methyl]piperazine-1-carboxylate
CID 122495132
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate
CID 135121903
[2-chloro-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 75492954
tert-butyl 4-[[2-cyano-5-(2-methylpropyl)phenyl]methyl]piperazine-1-carboxylate
CID 171779755
lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate
CID 157103833
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[(2-aminopyrimidin-5-yl)methyl]piperazine-1-carboxylate
CID 122657592

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-chloro-3-cyano-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indol-8-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-chloro-3-cyano-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indol-8-yl]methyl]piperazine-1-carboxylate (CID 177179893) is tert-butyl 4-[[4-chloro-3-cyano-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indol-8-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-chloro-3-cyano-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indol-8-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-chloro-3-cyano-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indol-8-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc3c(c2)c2ncc(C#N)c(Cl)c2n3CC(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[[4-chloro-3-cyano-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indol-8-yl]methyl]piperazine-1-carboxylate?
The InChIKey is RRUQDIORMPKKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF3N5O2/c1-23(2,3)35-22(34)32-8-6-31(7-9-32)13-15-4-5-18-17(10-15)20-21(33(18)14-24(26,27)28)19(25)16(11-29)12-30-20/h4-5,10,12H,6-9,13-14H2,1-3H3.
What are the key properties of tert-butyl 4-[[4-chloro-3-cyano-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indol-8-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-chloro-3-cyano-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indol-8-yl]methyl]piperazine-1-carboxylate has a molecular weight of 507.94 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-chloro-3-cyano-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indol-8-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 177179893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).