tert-butyl 4-(1H-indol-7-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-indol-7-yl)piperidine-1-carboxylate

C36H46N4O4 — CID 160757566

IUPACtert-butyl 4-(1H-indol-7-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-indol-7-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cccc3cc[nH]c23)CC1.CC(C)(C)OC(=O)N1CCC(c2cccc3cc[nH]c23)CC1
InChIInChI=1S/C18H24N2O2.C18H22N2O2/c2*1-18(2,3)22-17(21)20-11-8-13(9-12-20)15-6-4-5-14-7-10-19-16(14)15/h4-7,10,13,19H,8-9,11-12H2,1-3H3;4-8,10,19H,9,11-12H2,1-3H3
InChIKeyRXQBOUXOZSVWBL-UHFFFAOYSA-N
MW598.79 g/mol
LogP8.47
Rot. Bonds2

About tert-butyl 4-(1H-indol-7-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-indol-7-yl)piperidine-1-carboxylate

tert-butyl 4-(1H-indol-7-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-indol-7-yl)piperidine-1-carboxylate (PubChem CID 160757566) has the molecular formula C36H46N4O4 and a molecular weight of 598.79 g/mol. Its IUPAC name is tert-butyl 4-(1H-indol-7-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-indol-7-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1H-indol-7-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-indol-7-yl)piperidine-1-carboxylate
PubChem CID160757566
Molecular FormulaC36H46N4O4
Molecular Weight598.79 g/mol
Exact Mass598.35
IUPAC Nametert-butyl 4-(1H-indol-7-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-indol-7-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cccc3cc[nH]c23)CC1.CC(C)(C)OC(=O)N1CCC(c2cccc3cc[nH]c23)CC1
InChIInChI=1S/C18H24N2O2.C18H22N2O2/c2*1-18(2,3)22-17(21)20-11-8-13(9-12-20)15-6-4-5-14-7-10-19-16(14)15/h4-7,10,13,19H,8-9,11-12H2,1-3H3;4-8,10,19H,9,11-12H2,1-3H3
InChIKeyRXQBOUXOZSVWBL-UHFFFAOYSA-N
XLogP8.47
TPSA90.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.79
LogP ≤ 58.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(5-methoxycarbonylnaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(5-methoxycarbonylnaphthalen-1-yl)piperidine-1-carboxylate;carbanide;palladium
CID 158707474
tert-butyl 4-isoquinolin-8-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 21070952
tert-butyl 4-(7-methyl-1H-indol-3-yl)piperidine-1-carboxylate
CID 143790491
tert-butyl 4-(6-methylnaphthalen-1-yl)piperidine-1-carboxylate;4-(6-methylnaphthalen-1-yl)piperidine;hydrochloride
CID 161199294
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydroindole-1-carboxylic acid
CID 170160059
tert-butyl 4-(6-carbamoylnaphthalen-1-yl)piperidine-1-carboxylate;5-piperidin-4-ylnaphthalene-2-carboxamide;hydrochloride
CID 162194135
tert-butyl 3-(1H-indol-4-yl)pyrrolidine-1-carboxylate
CID 169498151
2-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 171362038
tert-butyl 4-(2,3,4-trimethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 158431338
tert-butyl 4-(3-acetylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166095111
tert-butyl 4-(4-fluoronaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130377999
tert-butyl 4-[2-(1-hydroxypropyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58660089

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1H-indol-7-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-indol-7-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1H-indol-7-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-indol-7-yl)piperidine-1-carboxylate (CID 160757566) is tert-butyl 4-(1H-indol-7-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-indol-7-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1H-indol-7-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-indol-7-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1H-indol-7-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-indol-7-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cccc3cc[nH]c23)CC1.CC(C)(C)OC(=O)N1CCC(c2cccc3cc[nH]c23)CC1.
What is the InChIKey of tert-butyl 4-(1H-indol-7-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-indol-7-yl)piperidine-1-carboxylate?
The InChIKey is RXQBOUXOZSVWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2.C18H22N2O2/c2*1-18(2,3)22-17(21)20-11-8-13(9-12-20)15-6-4-5-14-7-10-19-16(14)15/h4-7,10,13,19H,8-9,11-12H2,1-3H3;4-8,10,19H,9,11-12H2,1-3H3.
What are the key properties of tert-butyl 4-(1H-indol-7-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-indol-7-yl)piperidine-1-carboxylate?
tert-butyl 4-(1H-indol-7-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-indol-7-yl)piperidine-1-carboxylate has a molecular weight of 598.79 g/mol, XLogP of 8.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1H-indol-7-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-indol-7-yl)piperidine-1-carboxylate is sourced from PubChem (CID 160757566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).