tert-butyl 4-[2-(3-hydroxy-2,6-dimethyl-4-pyridinyl)-3-(1-hydroxypropan-2-yl)-1H-indol-5-yl]piperidine-1-carboxylate

C28H37N3O4 — CID 175205557

IUPACtert-butyl 4-[2-(3-hydroxy-2,6-dimethyl-4-pyridinyl)-3-(1-hydroxypropan-2-yl)-1H-indol-5-yl]piperidine-1-carboxylate
SMILESCc1cc(-c2[nH]c3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3c2C(C)CO)c(O)c(C)n1
InChIInChI=1S/C28H37N3O4/c1-16(15-32)24-21-14-20(19-9-11-31(12-10-19)27(34)35-28(4,5)6)7-8-23(21)30-25(24)22-13-17(2)29-18(3)26(22)33/h7-8,13-14,16,19,30,32-33H,9-12,15H2,1-6H3
InChIKeyQRMAYKVMKWYZQN-UHFFFAOYSA-N
MW479.62 g/mol
LogP5.76
Rot. Bonds4

About tert-butyl 4-[2-(3-hydroxy-2,6-dimethyl-4-pyridinyl)-3-(1-hydroxypropan-2-yl)-1H-indol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[2-(3-hydroxy-2,6-dimethyl-4-pyridinyl)-3-(1-hydroxypropan-2-yl)-1H-indol-5-yl]piperidine-1-carboxylate (PubChem CID 175205557) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-hydroxy-2,6-dimethyl-4-pyridinyl)-3-(1-hydroxypropan-2-yl)-1H-indol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3-hydroxy-2,6-dimethyl-4-pyridinyl)-3-(1-hydroxypropan-2-yl)-1H-indol-5-yl]piperidine-1-carboxylate
PubChem CID175205557
Molecular FormulaC28H37N3O4
Molecular Weight479.62 g/mol
Exact Mass479.28
IUPAC Nametert-butyl 4-[2-(3-hydroxy-2,6-dimethyl-4-pyridinyl)-3-(1-hydroxypropan-2-yl)-1H-indol-5-yl]piperidine-1-carboxylate
SMILESCc1cc(-c2[nH]c3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3c2C(C)CO)c(O)c(C)n1
InChIInChI=1S/C28H37N3O4/c1-16(15-32)24-21-14-20(19-9-11-31(12-10-19)27(34)35-28(4,5)6)7-8-23(21)30-25(24)22-13-17(2)29-18(3)26(22)33/h7-8,13-14,16,19,30,32-33H,9-12,15H2,1-6H3
InChIKeyQRMAYKVMKWYZQN-UHFFFAOYSA-N
XLogP5.76
TPSA98.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[2-(3-hydroxy-2,6-dimethyl-4-pyridinyl)-3-(1-hydroxypropan-2-yl)-1H-indol-5-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate
CID 134329777
tert-butyl 4-[2-(2-cyclopropyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate
CID 134330040
tert-butyl 4-[3-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-5-yl]piperidine-1-carboxylate
CID 147015714
tert-butyl 4-[2-(4-methyl-1,3-benzoxazol-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate
CID 142594670
tert-butyl 4-[3-(2-hydroxyphenyl)-9H-pyridazino[3,4-b]indol-6-yl]piperidine-1-carboxylate
CID 156540164
1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[(2-hydroxy-2-methylpropyl)amino]ethanone
CID 134330047
tert-butyl 4-(2-methyl-4-oxo-3H-quinazolin-6-yl)piperidine-1-carboxylate
CID 166066269
tert-butyl 4-[2-(3-methyl-4-nitro-5-phenylmethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate
CID 154637639
tert-butyl 4-[3-(2,2-difluoroethyl)-2-(3,4-dimethoxyphenyl)-1H-indol-5-yl]piperidine-1-carboxylate
CID 134230568
5-piperidin-4-yl-3-propan-2-yl-2-(2,3,6-trimethyl-4-pyridinyl)-1H-indole
CID 134330320
[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-pyrrolidin-3-ylmethanone
CID 134329407
tert-butyl 4-(6-cyclopropyl-1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 58548451

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3-hydroxy-2,6-dimethyl-4-pyridinyl)-3-(1-hydroxypropan-2-yl)-1H-indol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3-hydroxy-2,6-dimethyl-4-pyridinyl)-3-(1-hydroxypropan-2-yl)-1H-indol-5-yl]piperidine-1-carboxylate (CID 175205557) is tert-butyl 4-[2-(3-hydroxy-2,6-dimethyl-4-pyridinyl)-3-(1-hydroxypropan-2-yl)-1H-indol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3-hydroxy-2,6-dimethyl-4-pyridinyl)-3-(1-hydroxypropan-2-yl)-1H-indol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3-hydroxy-2,6-dimethyl-4-pyridinyl)-3-(1-hydroxypropan-2-yl)-1H-indol-5-yl]piperidine-1-carboxylate is Cc1cc(-c2[nH]c3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3c2C(C)CO)c(O)c(C)n1.
What is the InChIKey of tert-butyl 4-[2-(3-hydroxy-2,6-dimethyl-4-pyridinyl)-3-(1-hydroxypropan-2-yl)-1H-indol-5-yl]piperidine-1-carboxylate?
The InChIKey is QRMAYKVMKWYZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O4/c1-16(15-32)24-21-14-20(19-9-11-31(12-10-19)27(34)35-28(4,5)6)7-8-23(21)30-25(24)22-13-17(2)29-18(3)26(22)33/h7-8,13-14,16,19,30,32-33H,9-12,15H2,1-6H3.
What are the key properties of tert-butyl 4-[2-(3-hydroxy-2,6-dimethyl-4-pyridinyl)-3-(1-hydroxypropan-2-yl)-1H-indol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-(3-hydroxy-2,6-dimethyl-4-pyridinyl)-3-(1-hydroxypropan-2-yl)-1H-indol-5-yl]piperidine-1-carboxylate has a molecular weight of 479.62 g/mol, XLogP of 5.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3-hydroxy-2,6-dimethyl-4-pyridinyl)-3-(1-hydroxypropan-2-yl)-1H-indol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 175205557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).