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

C28H34ClN3O4 — CID 69310756

IUPACtert-butyl 4-[[(2S)-2-[(3-chloro-1H-indole-6-carbonyl)amino]-2-phenylethoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COC[C@@H](NC(=O)c2ccc3c(Cl)c[nH]c3c2)c2ccccc2)CC1
InChIInChI=1S/C28H34ClN3O4/c1-28(2,3)36-27(34)32-13-11-19(12-14-32)17-35-18-25(20-7-5-4-6-8-20)31-26(33)21-9-10-22-23(29)16-30-24(22)15-21/h4-10,15-16,19,25,30H,11-14,17-18H2,1-3H3,(H,31,33)/t25-/m1/s1
InChIKeyOVFZVRXEZWCAQV-RUZDIDTESA-N
MW512.05 g/mol
LogP5.96
Rot. Bonds7

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

tert-butyl 4-[[(2S)-2-[(3-chloro-1H-indole-6-carbonyl)amino]-2-phenylethoxy]methyl]piperidine-1-carboxylate (PubChem CID 69310756) has the molecular formula C28H34ClN3O4 and a molecular weight of 512.05 g/mol. Its IUPAC name is tert-butyl 4-[[(2S)-2-[(3-chloro-1H-indole-6-carbonyl)amino]-2-phenylethoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2S)-2-[(3-chloro-1H-indole-6-carbonyl)amino]-2-phenylethoxy]methyl]piperidine-1-carboxylate
PubChem CID69310756
Molecular FormulaC28H34ClN3O4
Molecular Weight512.05 g/mol
Exact Mass511.22
IUPAC Nametert-butyl 4-[[(2S)-2-[(3-chloro-1H-indole-6-carbonyl)amino]-2-phenylethoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COC[C@@H](NC(=O)c2ccc3c(Cl)c[nH]c3c2)c2ccccc2)CC1
InChIInChI=1S/C28H34ClN3O4/c1-28(2,3)36-27(34)32-13-11-19(12-14-32)17-35-18-25(20-7-5-4-6-8-20)31-26(33)21-9-10-22-23(29)16-30-24(22)15-21/h4-10,15-16,19,25,30H,11-14,17-18H2,1-3H3,(H,31,33)/t25-/m1/s1
InChIKeyOVFZVRXEZWCAQV-RUZDIDTESA-N
XLogP5.96
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.05
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

tert-butyl 4-[[2-[(3-chloro-1H-indole-6-carbonyl)amino]-2-(4-fluorophenyl)ethoxy]methyl]piperidine-1-carboxylate
CID 69307946
tert-butyl 4-[2-[(3,4-dichlorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate
CID 137373331
tert-butyl 4-[2-[(3-chloro-4-fluorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate
CID 137373137
tert-butyl 4-[2-[(4-cyclopropylbenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate
CID 137373103
tert-butyl 4-[[2-amino-2-(2-chlorophenyl)ethoxy]methyl]piperidine-1-carboxylate
CID 69309645
tert-butyl 4-[2-[(5-methylthiophene-3-carbonyl)amino]-2-phenylethyl]piperidine-1-carboxylate
CID 137373079
tert-butyl 3-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 71208614
tert-butyl 4-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]piperidine-1-carboxylate
CID 113257732
tert-butyl 4-[2-phenyl-2-(thiophene-2-carbonylamino)ethyl]piperidine-1-carboxylate
CID 137373194
tert-butyl 4-(1-phenylbutylcarbamoyl)piperidine-1-carboxylate
CID 43017509
tert-butyl 4-[[[4-chloro-3-(4-phenylphenyl)benzoyl]amino]methyl]piperidine-1-carboxylate
CID 58791136
2,2-dimethylpropyl 4-[2-[(4-chlorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate
CID 137373327

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2S)-2-[(3-chloro-1H-indole-6-carbonyl)amino]-2-phenylethoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(2S)-2-[(3-chloro-1H-indole-6-carbonyl)amino]-2-phenylethoxy]methyl]piperidine-1-carboxylate (CID 69310756) is tert-butyl 4-[[(2S)-2-[(3-chloro-1H-indole-6-carbonyl)amino]-2-phenylethoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2S)-2-[(3-chloro-1H-indole-6-carbonyl)amino]-2-phenylethoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2S)-2-[(3-chloro-1H-indole-6-carbonyl)amino]-2-phenylethoxy]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COC[C@@H](NC(=O)c2ccc3c(Cl)c[nH]c3c2)c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[[(2S)-2-[(3-chloro-1H-indole-6-carbonyl)amino]-2-phenylethoxy]methyl]piperidine-1-carboxylate?
The InChIKey is OVFZVRXEZWCAQV-RUZDIDTESA-N. The full InChI is InChI=1S/C28H34ClN3O4/c1-28(2,3)36-27(34)32-13-11-19(12-14-32)17-35-18-25(20-7-5-4-6-8-20)31-26(33)21-9-10-22-23(29)16-30-24(22)15-21/h4-10,15-16,19,25,30H,11-14,17-18H2,1-3H3,(H,31,33)/t25-/m1/s1.
What are the key properties of tert-butyl 4-[[(2S)-2-[(3-chloro-1H-indole-6-carbonyl)amino]-2-phenylethoxy]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[(2S)-2-[(3-chloro-1H-indole-6-carbonyl)amino]-2-phenylethoxy]methyl]piperidine-1-carboxylate has a molecular weight of 512.05 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2S)-2-[(3-chloro-1H-indole-6-carbonyl)amino]-2-phenylethoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 69310756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).