tert-butyl 5-(2-fluoroethoxy)-2-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]indole-1-carboxylate

C25H31FN4O4 — CID 146172265

IUPACtert-butyl 5-(2-fluoroethoxy)-2-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cnc(N3CCC(CO)CC3)nc2)cc2cc(OCCF)ccc21
InChIInChI=1S/C25H31FN4O4/c1-25(2,3)34-24(32)30-21-5-4-20(33-11-8-26)12-18(21)13-22(30)19-14-27-23(28-15-19)29-9-6-17(16-31)7-10-29/h4-5,12-15,17,31H,6-11,16H2,1-3H3
InChIKeyORVJCZLBHZRJNN-UHFFFAOYSA-N
MW470.55 g/mol
LogP4.44
Rot. Bonds6

About tert-butyl 5-(2-fluoroethoxy)-2-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]indole-1-carboxylate

tert-butyl 5-(2-fluoroethoxy)-2-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]indole-1-carboxylate (PubChem CID 146172265) has the molecular formula C25H31FN4O4 and a molecular weight of 470.55 g/mol. Its IUPAC name is tert-butyl 5-(2-fluoroethoxy)-2-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(2-fluoroethoxy)-2-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]indole-1-carboxylate
PubChem CID146172265
Molecular FormulaC25H31FN4O4
Molecular Weight470.55 g/mol
Exact Mass470.23
IUPAC Nametert-butyl 5-(2-fluoroethoxy)-2-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cnc(N3CCC(CO)CC3)nc2)cc2cc(OCCF)ccc21
InChIInChI=1S/C25H31FN4O4/c1-25(2,3)34-24(32)30-21-5-4-20(33-11-8-26)12-18(21)13-22(30)19-14-27-23(28-15-19)29-9-6-17(16-31)7-10-29/h4-5,12-15,17,31H,6-11,16H2,1-3H3
InChIKeyORVJCZLBHZRJNN-UHFFFAOYSA-N
XLogP4.44
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2-fluoroethoxy)-2-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 5-(2-fluoroethoxy)-2-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]indole-1-carboxylate (CID 146172265) is tert-butyl 5-(2-fluoroethoxy)-2-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(2-fluoroethoxy)-2-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(2-fluoroethoxy)-2-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2cnc(N3CCC(CO)CC3)nc2)cc2cc(OCCF)ccc21.
What is the InChIKey of tert-butyl 5-(2-fluoroethoxy)-2-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]indole-1-carboxylate?
The InChIKey is ORVJCZLBHZRJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O4/c1-25(2,3)34-24(32)30-21-5-4-20(33-11-8-26)12-18(21)13-22(30)19-14-27-23(28-15-19)29-9-6-17(16-31)7-10-29/h4-5,12-15,17,31H,6-11,16H2,1-3H3.
What are the key properties of tert-butyl 5-(2-fluoroethoxy)-2-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]indole-1-carboxylate?
tert-butyl 5-(2-fluoroethoxy)-2-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]indole-1-carboxylate has a molecular weight of 470.55 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2-fluoroethoxy)-2-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]indole-1-carboxylate is sourced from PubChem (CID 146172265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).