tert-butyl 4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate

C27H34ClN3O2 — CID 134329777

IUPACtert-butyl 4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate
SMILESCc1cc(-c2[nH]c3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3c2C(C)C)cc(Cl)n1
InChIInChI=1S/C27H34ClN3O2/c1-16(2)24-21-14-19(18-9-11-31(12-10-18)26(32)33-27(4,5)6)7-8-22(21)30-25(24)20-13-17(3)29-23(28)15-20/h7-8,13-16,18,30H,9-12H2,1-6H3
InChIKeyLDAABMXQJYLWPE-UHFFFAOYSA-N
MW468.04 g/mol
LogP7.43
Rot. Bonds3

About tert-butyl 4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate (PubChem CID 134329777) has the molecular formula C27H34ClN3O2 and a molecular weight of 468.04 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate
PubChem CID134329777
Molecular FormulaC27H34ClN3O2
Molecular Weight468.04 g/mol
Exact Mass467.23
IUPAC Nametert-butyl 4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate
SMILESCc1cc(-c2[nH]c3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3c2C(C)C)cc(Cl)n1
InChIInChI=1S/C27H34ClN3O2/c1-16(2)24-21-14-19(18-9-11-31(12-10-18)26(32)33-27(4,5)6)7-8-22(21)30-25(24)20-13-17(3)29-23(28)15-20/h7-8,13-16,18,30H,9-12H2,1-6H3
InChIKeyLDAABMXQJYLWPE-UHFFFAOYSA-N
XLogP7.43
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.04
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylic acid
CID 146575365
tert-butyl 4-[2-(2-cyclopropyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate
CID 134330040
tert-butyl 4-[2-(4-methyl-1,3-benzoxazol-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate
CID 142594670
4-[2-(2-chloro-6-methoxy-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylic acid
CID 146575370
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
[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-[2-(3-hydroxy-2,6-dimethyl-4-pyridinyl)-3-(1-hydroxypropan-2-yl)-1H-indol-5-yl]piperidine-1-carboxylate
CID 175205557
(3,5-dimethyl-1H-pyrazol-4-yl)-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methanone
CID 134329486
1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[(1-methylcyclopropyl)methylamino]ethanone
CID 134329917
tert-butyl 4-[2-(3-methyl-4-nitro-5-phenylmethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate
CID 154637639
1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 134330087
2-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 134329526

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate (CID 134329777) is tert-butyl 4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate is Cc1cc(-c2[nH]c3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3c2C(C)C)cc(Cl)n1.
What is the InChIKey of tert-butyl 4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate?
The InChIKey is LDAABMXQJYLWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O2/c1-16(2)24-21-14-19(18-9-11-31(12-10-18)26(32)33-27(4,5)6)7-8-22(21)30-25(24)20-13-17(3)29-23(28)15-20/h7-8,13-16,18,30H,9-12H2,1-6H3.
What are the key properties of tert-butyl 4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate has a molecular weight of 468.04 g/mol, XLogP of 7.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2-chloro-6-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 134329777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).