methyl 7-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-indole-2-carboxylate

C21H28N2O4 — CID 129187503

IUPACmethyl 7-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2c(C)cccc2c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H28N2O4/c1-13-7-6-8-15-16(18(19(24)26-5)22-17(13)15)14-9-11-23(12-10-14)20(25)27-21(2,3)4/h6-8,14,22H,9-12H2,1-5H3
InChIKeyRBDWUTBIXMMHDX-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.38
Rot. Bonds2

About methyl 7-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-indole-2-carboxylate

methyl 7-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-indole-2-carboxylate (PubChem CID 129187503) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is methyl 7-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-indole-2-carboxylate
PubChem CID129187503
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Namemethyl 7-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2c(C)cccc2c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H28N2O4/c1-13-7-6-8-15-16(18(19(24)26-5)22-17(13)15)14-9-11-23(12-10-14)20(25)27-21(2,3)4/h6-8,14,22H,9-12H2,1-5H3
InChIKeyRBDWUTBIXMMHDX-UHFFFAOYSA-N
XLogP4.38
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(7-methyl-1H-indol-3-yl)piperidine-1-carboxylate
CID 143790491
methyl 7-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-2-carboxylate
CID 129187495
tert-butyl 4-(2-amino-6-methylphenyl)piperidine-1-carboxylate
CID 121426164
tert-butyl 4-(2-fluoro-6-hydroxyphenyl)piperidine-1-carboxylate
CID 53485826
tert-butyl 4-(4-hydroxynaphthalen-1-yl)piperidine-1-carboxylate
CID 130377896
tert-butyl 4-(2,3-difluoro-6-methylphenyl)piperidine-1-carboxylate
CID 58149940
tert-butyl 4-[[2-(2,6-dimethylphenoxy)acetyl]amino]piperidine-1-carboxylate
CID 55986374
tert-butyl 4-(4-methoxy-2-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 11279519
tert-butyl (3R,4S)-4-(2,6-dimethylphenyl)-3-hydroxypiperidine-1-carboxylate
CID 95566624
tert-butyl 4-(2-amino-3-methoxycarbonylanilino)piperidine-1-carboxylate
CID 71623656
tert-butyl 4-(2-fluoro-4-methoxycarbonyl-5-methylphenyl)piperidine-1-carboxylate
CID 166077537
2-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 171362038

Frequently Asked Questions

What is the IUPAC name of methyl 7-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-indole-2-carboxylate?
The IUPAC name of methyl 7-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-indole-2-carboxylate (CID 129187503) is methyl 7-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 7-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-indole-2-carboxylate?
The canonical SMILES for methyl 7-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-indole-2-carboxylate is COC(=O)c1[nH]c2c(C)cccc2c1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of methyl 7-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-indole-2-carboxylate?
The InChIKey is RBDWUTBIXMMHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-13-7-6-8-15-16(18(19(24)26-5)22-17(13)15)14-9-11-23(12-10-14)20(25)27-21(2,3)4/h6-8,14,22H,9-12H2,1-5H3.
What are the key properties of methyl 7-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-indole-2-carboxylate?
methyl 7-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-indole-2-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-indole-2-carboxylate is sourced from PubChem (CID 129187503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).