tert-butyl 4-[5-chloro-6-[(5-methylsulfonylindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate

C25H30ClN3O4S — CID 50996948

IUPACtert-butyl 4-[5-chloro-6-[(5-methylsulfonylindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cnc(Cn3ccc4cc(S(C)(=O)=O)ccc43)c(Cl)c2)CC1
InChIInChI=1S/C25H30ClN3O4S/c1-25(2,3)33-24(30)28-10-7-17(8-11-28)19-14-21(26)22(27-15-19)16-29-12-9-18-13-20(34(4,31)32)5-6-23(18)29/h5-6,9,12-15,17H,7-8,10-11,16H2,1-4H3
InChIKeyPGJFXXYXKVHZDM-UHFFFAOYSA-N
MW504.05 g/mol
LogP5.26
Rot. Bonds4

About tert-butyl 4-[5-chloro-6-[(5-methylsulfonylindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate

tert-butyl 4-[5-chloro-6-[(5-methylsulfonylindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate (PubChem CID 50996948) has the molecular formula C25H30ClN3O4S and a molecular weight of 504.05 g/mol. Its IUPAC name is tert-butyl 4-[5-chloro-6-[(5-methylsulfonylindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-chloro-6-[(5-methylsulfonylindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate
PubChem CID50996948
Molecular FormulaC25H30ClN3O4S
Molecular Weight504.05 g/mol
Exact Mass503.16
IUPAC Nametert-butyl 4-[5-chloro-6-[(5-methylsulfonylindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cnc(Cn3ccc4cc(S(C)(=O)=O)ccc43)c(Cl)c2)CC1
InChIInChI=1S/C25H30ClN3O4S/c1-25(2,3)33-24(30)28-10-7-17(8-11-28)19-14-21(26)22(27-15-19)16-29-12-9-18-13-20(34(4,31)32)5-6-23(18)29/h5-6,9,12-15,17H,7-8,10-11,16H2,1-4H3
InChIKeyPGJFXXYXKVHZDM-UHFFFAOYSA-N
XLogP5.26
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.05
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

tert-butyl 4-[5-[(5-methylsulfonylindol-1-yl)methyl]pyrazin-2-yl]piperidine-1-carboxylate
CID 53341488
tert-butyl (2S,6S)-2,6-dimethyl-4-[6-[(5-methylsulfonylindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate
CID 140595955
tert-butyl 4-[6-[(5-methylsulfonyl-7-nitroindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate
CID 50997121
tert-butyl 4-[5-[(5-methylsulfonylpyrrolo[2,3-b]pyridin-1-yl)methyl]pyrazin-2-yl]piperidine-1-carboxylate
CID 71082660
tert-butyl 4-(3-methylsulfonylphenyl)piperidine-1-carboxylate
CID 154721638
tert-butyl 4-[[6-(5-methylsulfonylindol-1-yl)-3-pyridinyl]amino]piperidine-1-carboxylate
CID 86696183
tert-butyl 4-[6-[2-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]piperidine-1-carboxylate
CID 123559658
tert-butyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]piperidine-1-carboxylate
CID 138973947
tert-butyl 3-[6-(2-chloro-4-methylsulfonylphenyl)-3-pyridinyl]azetidine-1-carboxylate
CID 162745881
tert-butyl 4-[6-[(4-methylsulfonylbenzoyl)amino]-3-pyridinyl]piperidine-1-carboxylate
CID 67083252
tert-butyl 4-quinolin-3-ylpiperidine-1-carboxylate
CID 102136032
tert-butyl 4-[(5-aminoindol-1-yl)methyl]piperidine-1-carboxylate
CID 68669120

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-chloro-6-[(5-methylsulfonylindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-chloro-6-[(5-methylsulfonylindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate (CID 50996948) is tert-butyl 4-[5-chloro-6-[(5-methylsulfonylindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-chloro-6-[(5-methylsulfonylindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-chloro-6-[(5-methylsulfonylindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cnc(Cn3ccc4cc(S(C)(=O)=O)ccc43)c(Cl)c2)CC1.
What is the InChIKey of tert-butyl 4-[5-chloro-6-[(5-methylsulfonylindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate?
The InChIKey is PGJFXXYXKVHZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O4S/c1-25(2,3)33-24(30)28-10-7-17(8-11-28)19-14-21(26)22(27-15-19)16-29-12-9-18-13-20(34(4,31)32)5-6-23(18)29/h5-6,9,12-15,17H,7-8,10-11,16H2,1-4H3.
What are the key properties of tert-butyl 4-[5-chloro-6-[(5-methylsulfonylindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate?
tert-butyl 4-[5-chloro-6-[(5-methylsulfonylindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate has a molecular weight of 504.05 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-chloro-6-[(5-methylsulfonylindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 50996948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).