tert-butyl 6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]sulfonylindole-1-carboxylate

C32H34FN5O4S — CID 10841330

IUPACtert-butyl 6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]sulfonylindole-1-carboxylate
SMILESCc1nc2cnccc2n1CC1CCN(S(=O)(=O)c2cn(C(=O)OC(C)(C)C)c3cc(-c4ccc(F)cc4)ccc23)CC1
InChIInChI=1S/C32H34FN5O4S/c1-21-35-27-18-34-14-11-28(27)37(21)19-22-12-15-36(16-13-22)43(40,41)30-20-38(31(39)42-32(2,3)4)29-17-24(7-10-26(29)30)23-5-8-25(33)9-6-23/h5-11,14,17-18,20,22H,12-13,15-16,19H2,1-4H3
InChIKeyDWLMOBQKPUKWMB-UHFFFAOYSA-N
MW603.72 g/mol
LogP6.38
Rot. Bonds5

About tert-butyl 6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]sulfonylindole-1-carboxylate

tert-butyl 6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]sulfonylindole-1-carboxylate (PubChem CID 10841330) has the molecular formula C32H34FN5O4S and a molecular weight of 603.72 g/mol. Its IUPAC name is tert-butyl 6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]sulfonylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]sulfonylindole-1-carboxylate
PubChem CID10841330
Molecular FormulaC32H34FN5O4S
Molecular Weight603.72 g/mol
Exact Mass603.23
IUPAC Nametert-butyl 6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]sulfonylindole-1-carboxylate
SMILESCc1nc2cnccc2n1CC1CCN(S(=O)(=O)c2cn(C(=O)OC(C)(C)C)c3cc(-c4ccc(F)cc4)ccc23)CC1
InChIInChI=1S/C32H34FN5O4S/c1-21-35-27-18-34-14-11-28(27)37(21)19-22-12-15-36(16-13-22)43(40,41)30-20-38(31(39)42-32(2,3)4)29-17-24(7-10-26(29)30)23-5-8-25(33)9-6-23/h5-11,14,17-18,20,22H,12-13,15-16,19H2,1-4H3
InChIKeyDWLMOBQKPUKWMB-UHFFFAOYSA-N
XLogP6.38
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.72
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]sulfonylindole-1-carboxylate?
The IUPAC name of tert-butyl 6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]sulfonylindole-1-carboxylate (CID 10841330) is tert-butyl 6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]sulfonylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]sulfonylindole-1-carboxylate?
The canonical SMILES for tert-butyl 6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]sulfonylindole-1-carboxylate is Cc1nc2cnccc2n1CC1CCN(S(=O)(=O)c2cn(C(=O)OC(C)(C)C)c3cc(-c4ccc(F)cc4)ccc23)CC1.
What is the InChIKey of tert-butyl 6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]sulfonylindole-1-carboxylate?
The InChIKey is DWLMOBQKPUKWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN5O4S/c1-21-35-27-18-34-14-11-28(27)37(21)19-22-12-15-36(16-13-22)43(40,41)30-20-38(31(39)42-32(2,3)4)29-17-24(7-10-26(29)30)23-5-8-25(33)9-6-23/h5-11,14,17-18,20,22H,12-13,15-16,19H2,1-4H3.
What are the key properties of tert-butyl 6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]sulfonylindole-1-carboxylate?
tert-butyl 6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]sulfonylindole-1-carboxylate has a molecular weight of 603.72 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]sulfonylindole-1-carboxylate is sourced from PubChem (CID 10841330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).