methyl 1,3-dimethyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-2-carboxylate

C22H30N2O4 — CID 118378615

IUPACmethyl 1,3-dimethyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-2-carboxylate
SMILESCOC(=O)c1c(C)c2cc(C3CCN(C(=O)OC(C)(C)C)CC3)ccc2n1C
InChIInChI=1S/C22H30N2O4/c1-14-17-13-16(7-8-18(17)23(5)19(14)20(25)27-6)15-9-11-24(12-10-15)21(26)28-22(2,3)4/h7-8,13,15H,9-12H2,1-6H3
InChIKeyLUBNRJBBAFFVMV-UHFFFAOYSA-N
MW386.49 g/mol
LogP4.39
Rot. Bonds2

About methyl 1,3-dimethyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-2-carboxylate

methyl 1,3-dimethyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-2-carboxylate (PubChem CID 118378615) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is methyl 1,3-dimethyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-dimethyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-2-carboxylate
PubChem CID118378615
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Namemethyl 1,3-dimethyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-2-carboxylate
SMILESCOC(=O)c1c(C)c2cc(C3CCN(C(=O)OC(C)(C)C)CC3)ccc2n1C
InChIInChI=1S/C22H30N2O4/c1-14-17-13-16(7-8-18(17)23(5)19(14)20(25)27-6)15-9-11-24(12-10-15)21(26)28-22(2,3)4/h7-8,13,15H,9-12H2,1-6H3
InChIKeyLUBNRJBBAFFVMV-UHFFFAOYSA-N
XLogP4.39
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 1,3-dimethyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 134159389
tert-butyl 4-(1-methylindol-6-yl)piperidine-1-carboxylate
CID 177057091
tert-butyl 4-(4-isocyano-3-methylphenyl)piperidine-1-carboxylate
CID 58559209
tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate
CID 130199926
tert-butyl 4-(3-fluoro-4-hydroxyphenyl)piperidine-1-carboxylate
CID 135194075
tert-butyl 4-[4-amino-3-(methylamino)phenyl]piperidine-1-carboxylate
CID 156507897
tert-butyl 4-(3-fluoro-5-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 91123600
tert-butyl 4-(2-methyl-4-oxo-3H-quinazolin-6-yl)piperidine-1-carboxylate
CID 166066269
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylic acid
CID 74788423
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
tert-butyl 4-[4-(4-methylphenoxy)phenyl]piperidine-1-carboxylate
CID 90737093
tert-butyl 4-(3-methylsulfonylphenyl)piperidine-1-carboxylate
CID 154721638

Frequently Asked Questions

What is the IUPAC name of methyl 1,3-dimethyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-2-carboxylate?
The IUPAC name of methyl 1,3-dimethyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-2-carboxylate (CID 118378615) is methyl 1,3-dimethyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-2-carboxylate.
What is the SMILES notation for methyl 1,3-dimethyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-2-carboxylate?
The canonical SMILES for methyl 1,3-dimethyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-2-carboxylate is COC(=O)c1c(C)c2cc(C3CCN(C(=O)OC(C)(C)C)CC3)ccc2n1C.
What is the InChIKey of methyl 1,3-dimethyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-2-carboxylate?
The InChIKey is LUBNRJBBAFFVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-14-17-13-16(7-8-18(17)23(5)19(14)20(25)27-6)15-9-11-24(12-10-15)21(26)28-22(2,3)4/h7-8,13,15H,9-12H2,1-6H3.
What are the key properties of methyl 1,3-dimethyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-2-carboxylate?
methyl 1,3-dimethyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-2-carboxylate has a molecular weight of 386.49 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3-dimethyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-2-carboxylate is sourced from PubChem (CID 118378615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).