tert-butyl (2S,6S)-2,6-dimethyl-4-[6-[(5-methylsulfonylindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate

C27H35N3O4S — CID 140595955

IUPACtert-butyl (2S,6S)-2,6-dimethyl-4-[6-[(5-methylsulfonylindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate
SMILESC[C@H]1CC(c2ccc(Cn3ccc4cc(S(C)(=O)=O)ccc43)nc2)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C27H35N3O4S/c1-18-13-22(14-19(2)30(18)26(31)34-27(3,4)5)21-7-8-23(28-16-21)17-29-12-11-20-15-24(35(6,32)33)9-10-25(20)29/h7-12,15-16,18-19,22H,13-14,17H2,1-6H3/t18-,19-/m0/s1
InChIKeyNLOWJVJEEVUCFC-OALUTQOASA-N
MW497.66 g/mol
LogP5.38
Rot. Bonds4

About tert-butyl (2S,6S)-2,6-dimethyl-4-[6-[(5-methylsulfonylindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate

tert-butyl (2S,6S)-2,6-dimethyl-4-[6-[(5-methylsulfonylindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate (PubChem CID 140595955) has the molecular formula C27H35N3O4S and a molecular weight of 497.66 g/mol. Its IUPAC name is tert-butyl (2S,6S)-2,6-dimethyl-4-[6-[(5-methylsulfonylindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,6S)-2,6-dimethyl-4-[6-[(5-methylsulfonylindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate
PubChem CID140595955
Molecular FormulaC27H35N3O4S
Molecular Weight497.66 g/mol
Exact Mass497.23
IUPAC Nametert-butyl (2S,6S)-2,6-dimethyl-4-[6-[(5-methylsulfonylindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate
SMILESC[C@H]1CC(c2ccc(Cn3ccc4cc(S(C)(=O)=O)ccc43)nc2)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C27H35N3O4S/c1-18-13-22(14-19(2)30(18)26(31)34-27(3,4)5)21-7-8-23(28-16-21)17-29-12-11-20-15-24(35(6,32)33)9-10-25(20)29/h7-12,15-16,18-19,22H,13-14,17H2,1-6H3/t18-,19-/m0/s1
InChIKeyNLOWJVJEEVUCFC-OALUTQOASA-N
XLogP5.38
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.66
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S,6S)-2,6-dimethyl-4-[6-[(5-methylsulfonylindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[5-[(5-methylsulfonylindol-1-yl)methyl]pyrazin-2-yl]piperidine-1-carboxylate
CID 53341488
tert-butyl 4-[5-chloro-6-[(5-methylsulfonylindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate
CID 50996948
tert-butyl 4-[6-[(5-methylsulfonyl-7-nitroindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate
CID 50997121
tert-butyl (2R,6R)-4-(4-aminophenyl)-2,6-dimethylpiperidine-1-carboxylate
CID 129384832
tert-butyl 4-[5-[(5-methylsulfonylpyrrolo[2,3-b]pyridin-1-yl)methyl]pyrazin-2-yl]piperidine-1-carboxylate
CID 71082660
tert-butyl 4-[6-[2-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]piperidine-1-carboxylate
CID 123559658
tert-butyl 3-[6-(2-chloro-4-methylsulfonylphenyl)-3-pyridinyl]azetidine-1-carboxylate
CID 162745881
5-methylsulfonyl-1-[[5-(1,2,3,6-tetrahydropyridin-4-yl)pyrazin-2-yl]methyl]indole
CID 175279182
tert-butyl 4-[[6-(5-methylsulfonylindol-1-yl)-3-pyridinyl]amino]piperidine-1-carboxylate
CID 86696183
tert-butyl 4-(4-amino-3-propan-2-yloxyphenyl)-2,6-dimethylpiperidine-1-carboxylate
CID 118936164
tert-butyl 4-[(1R,2S)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate
CID 118387901
tert-butyl 4-indol-1-yl-2,6-dimethylpiperidine-1-carboxylate
CID 69268975

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6S)-2,6-dimethyl-4-[6-[(5-methylsulfonylindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,6S)-2,6-dimethyl-4-[6-[(5-methylsulfonylindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate (CID 140595955) is tert-butyl (2S,6S)-2,6-dimethyl-4-[6-[(5-methylsulfonylindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,6S)-2,6-dimethyl-4-[6-[(5-methylsulfonylindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,6S)-2,6-dimethyl-4-[6-[(5-methylsulfonylindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate is C[C@H]1CC(c2ccc(Cn3ccc4cc(S(C)(=O)=O)ccc43)nc2)C[C@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,6S)-2,6-dimethyl-4-[6-[(5-methylsulfonylindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate?
The InChIKey is NLOWJVJEEVUCFC-OALUTQOASA-N. The full InChI is InChI=1S/C27H35N3O4S/c1-18-13-22(14-19(2)30(18)26(31)34-27(3,4)5)21-7-8-23(28-16-21)17-29-12-11-20-15-24(35(6,32)33)9-10-25(20)29/h7-12,15-16,18-19,22H,13-14,17H2,1-6H3/t18-,19-/m0/s1.
What are the key properties of tert-butyl (2S,6S)-2,6-dimethyl-4-[6-[(5-methylsulfonylindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate?
tert-butyl (2S,6S)-2,6-dimethyl-4-[6-[(5-methylsulfonylindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate has a molecular weight of 497.66 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,6S)-2,6-dimethyl-4-[6-[(5-methylsulfonylindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 140595955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).