tert-butyl N-[1-[4-(5,6-dimethoxy-2-methylindol-1-yl)phenyl]piperidin-4-yl]carbamate

C27H35N3O4 — CID 142598196

IUPACtert-butyl N-[1-[4-(5,6-dimethoxy-2-methylindol-1-yl)phenyl]piperidin-4-yl]carbamate
SMILESCOc1cc2cc(C)n(-c3ccc(N4CCC(NC(=O)OC(C)(C)C)CC4)cc3)c2cc1OC
InChIInChI=1S/C27H35N3O4/c1-18-15-19-16-24(32-5)25(33-6)17-23(19)30(18)22-9-7-21(8-10-22)29-13-11-20(12-14-29)28-26(31)34-27(2,3)4/h7-10,15-17,20H,11-14H2,1-6H3,(H,28,31)
InChIKeyVKZSXLGCUDGEIE-UHFFFAOYSA-N
MW465.59 g/mol
LogP5.45
Rot. Bonds5

About tert-butyl N-[1-[4-(5,6-dimethoxy-2-methylindol-1-yl)phenyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[4-(5,6-dimethoxy-2-methylindol-1-yl)phenyl]piperidin-4-yl]carbamate (PubChem CID 142598196) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(5,6-dimethoxy-2-methylindol-1-yl)phenyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(5,6-dimethoxy-2-methylindol-1-yl)phenyl]piperidin-4-yl]carbamate
PubChem CID142598196
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Nametert-butyl N-[1-[4-(5,6-dimethoxy-2-methylindol-1-yl)phenyl]piperidin-4-yl]carbamate
SMILESCOc1cc2cc(C)n(-c3ccc(N4CCC(NC(=O)OC(C)(C)C)CC4)cc3)c2cc1OC
InChIInChI=1S/C27H35N3O4/c1-18-15-19-16-24(32-5)25(33-6)17-23(19)30(18)22-9-7-21(8-10-22)29-13-11-20(12-14-29)28-26(31)34-27(2,3)4/h7-10,15-17,20H,11-14H2,1-6H3,(H,28,31)
InChIKeyVKZSXLGCUDGEIE-UHFFFAOYSA-N
XLogP5.45
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

methyl 3-methyl-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]benzoate
CID 166135155
ethyl 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]prop-2-enoate
CID 86674531
tert-butyl N-[1-(4-hydroxyphenyl)pyrrolidin-3-yl]carbamate
CID 142553553
tert-butyl N-[1-[4-(cyclononylsulfamoyl)phenyl]piperidin-4-yl]carbamate
CID 163841745
tert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate
CID 86656708
tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate
CID 178166297
tert-butyl N-[1-(4-amino-2-methylphenyl)piperidin-4-yl]carbamate
CID 142621531
tert-butyl N-[1-(4-chloro-6-methoxypyrimidin-2-yl)piperidin-4-yl]carbamate
CID 86709788
tert-butyl N-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771208
tert-butyl N-[1-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-4-yl]carbamate
CID 171491758
tert-butyl N-[1-(4-formylphenyl)pyrrolidin-3-yl]carbamate
CID 91755325
tert-butyl N-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]carbamate
CID 71301860

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(5,6-dimethoxy-2-methylindol-1-yl)phenyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(5,6-dimethoxy-2-methylindol-1-yl)phenyl]piperidin-4-yl]carbamate (CID 142598196) is tert-butyl N-[1-[4-(5,6-dimethoxy-2-methylindol-1-yl)phenyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(5,6-dimethoxy-2-methylindol-1-yl)phenyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(5,6-dimethoxy-2-methylindol-1-yl)phenyl]piperidin-4-yl]carbamate is COc1cc2cc(C)n(-c3ccc(N4CCC(NC(=O)OC(C)(C)C)CC4)cc3)c2cc1OC.
What is the InChIKey of tert-butyl N-[1-[4-(5,6-dimethoxy-2-methylindol-1-yl)phenyl]piperidin-4-yl]carbamate?
The InChIKey is VKZSXLGCUDGEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-18-15-19-16-24(32-5)25(33-6)17-23(19)30(18)22-9-7-21(8-10-22)29-13-11-20(12-14-29)28-26(31)34-27(2,3)4/h7-10,15-17,20H,11-14H2,1-6H3,(H,28,31).
What are the key properties of tert-butyl N-[1-[4-(5,6-dimethoxy-2-methylindol-1-yl)phenyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[4-(5,6-dimethoxy-2-methylindol-1-yl)phenyl]piperidin-4-yl]carbamate has a molecular weight of 465.59 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(5,6-dimethoxy-2-methylindol-1-yl)phenyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 142598196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).