tert-butyl 4-[[2-[(3-chloro-1H-indole-6-carbonyl)amino]-2-(4-fluorophenyl)ethoxy]methyl]piperidine-1-carboxylate

C28H33ClFN3O4 — CID 69307946

IUPACtert-butyl 4-[[2-[(3-chloro-1H-indole-6-carbonyl)amino]-2-(4-fluorophenyl)ethoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COCC(NC(=O)c2ccc3c(Cl)c[nH]c3c2)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H33ClFN3O4/c1-28(2,3)37-27(35)33-12-10-18(11-13-33)16-36-17-25(19-4-7-21(30)8-5-19)32-26(34)20-6-9-22-23(29)15-31-24(22)14-20/h4-9,14-15,18,25,31H,10-13,16-17H2,1-3H3,(H,32,34)
InChIKeyCPGFULJRCGTHCI-UHFFFAOYSA-N
MW530.04 g/mol
LogP6.10
Rot. Bonds7

About tert-butyl 4-[[2-[(3-chloro-1H-indole-6-carbonyl)amino]-2-(4-fluorophenyl)ethoxy]methyl]piperidine-1-carboxylate

tert-butyl 4-[[2-[(3-chloro-1H-indole-6-carbonyl)amino]-2-(4-fluorophenyl)ethoxy]methyl]piperidine-1-carboxylate (PubChem CID 69307946) has the molecular formula C28H33ClFN3O4 and a molecular weight of 530.04 g/mol. Its IUPAC name is tert-butyl 4-[[2-[(3-chloro-1H-indole-6-carbonyl)amino]-2-(4-fluorophenyl)ethoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[(3-chloro-1H-indole-6-carbonyl)amino]-2-(4-fluorophenyl)ethoxy]methyl]piperidine-1-carboxylate
PubChem CID69307946
Molecular FormulaC28H33ClFN3O4
Molecular Weight530.04 g/mol
Exact Mass529.21
IUPAC Nametert-butyl 4-[[2-[(3-chloro-1H-indole-6-carbonyl)amino]-2-(4-fluorophenyl)ethoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COCC(NC(=O)c2ccc3c(Cl)c[nH]c3c2)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H33ClFN3O4/c1-28(2,3)37-27(35)33-12-10-18(11-13-33)16-36-17-25(19-4-7-21(30)8-5-19)32-26(34)20-6-9-22-23(29)15-31-24(22)14-20/h4-9,14-15,18,25,31H,10-13,16-17H2,1-3H3,(H,32,34)
InChIKeyCPGFULJRCGTHCI-UHFFFAOYSA-N
XLogP6.10
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.04
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[[2-[(3-chloro-1H-indole-6-carbonyl)amino]-2-(4-fluorophenyl)ethoxy]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[(2S)-2-[(3-chloro-1H-indole-6-carbonyl)amino]-2-phenylethoxy]methyl]piperidine-1-carboxylate
CID 69310756
tert-butyl 4-[2-[(3-chloro-4-fluorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate
CID 137373137
tert-butyl 4-[2-[(3,4-dichlorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate
CID 137373331
tert-butyl 4-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 2810466
tert-butyl 4-[[2-amino-2-(2-chlorophenyl)ethoxy]methyl]piperidine-1-carboxylate
CID 69309645
tert-butyl 4-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]piperidine-1-carboxylate
CID 54485837
tert-butyl 4-[(2S)-2-amino-2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 124926592
tert-butyl 4-[(2R)-2-amino-2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 124926593
tert-butyl 4-[(2-chloro-4-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103730126
tert-butyl 4-[2-[(4-cyclopropylbenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate
CID 137373103
tert-butyl 4-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]piperidine-1-carboxylate
CID 139510208
tert-butyl 4-[2-[(5-methylthiophene-3-carbonyl)amino]-2-phenylethyl]piperidine-1-carboxylate
CID 137373079

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[(3-chloro-1H-indole-6-carbonyl)amino]-2-(4-fluorophenyl)ethoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[(3-chloro-1H-indole-6-carbonyl)amino]-2-(4-fluorophenyl)ethoxy]methyl]piperidine-1-carboxylate (CID 69307946) is tert-butyl 4-[[2-[(3-chloro-1H-indole-6-carbonyl)amino]-2-(4-fluorophenyl)ethoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[(3-chloro-1H-indole-6-carbonyl)amino]-2-(4-fluorophenyl)ethoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[(3-chloro-1H-indole-6-carbonyl)amino]-2-(4-fluorophenyl)ethoxy]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COCC(NC(=O)c2ccc3c(Cl)c[nH]c3c2)c2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[2-[(3-chloro-1H-indole-6-carbonyl)amino]-2-(4-fluorophenyl)ethoxy]methyl]piperidine-1-carboxylate?
The InChIKey is CPGFULJRCGTHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFN3O4/c1-28(2,3)37-27(35)33-12-10-18(11-13-33)16-36-17-25(19-4-7-21(30)8-5-19)32-26(34)20-6-9-22-23(29)15-31-24(22)14-20/h4-9,14-15,18,25,31H,10-13,16-17H2,1-3H3,(H,32,34).
What are the key properties of tert-butyl 4-[[2-[(3-chloro-1H-indole-6-carbonyl)amino]-2-(4-fluorophenyl)ethoxy]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[2-[(3-chloro-1H-indole-6-carbonyl)amino]-2-(4-fluorophenyl)ethoxy]methyl]piperidine-1-carboxylate has a molecular weight of 530.04 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[(3-chloro-1H-indole-6-carbonyl)amino]-2-(4-fluorophenyl)ethoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 69307946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).