methyl 2-[4-[4-(6-methoxy-1-methylindol-3-yl)butyl]piperidin-1-yl]pyrimidine-5-carboxylate

C25H32N4O3 — CID 58296388

IUPACmethyl 2-[4-[4-(6-methoxy-1-methylindol-3-yl)butyl]piperidin-1-yl]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCC(CCCCc3cn(C)c4cc(OC)ccc34)CC2)nc1
InChIInChI=1S/C25H32N4O3/c1-28-17-19(22-9-8-21(31-2)14-23(22)28)7-5-4-6-18-10-12-29(13-11-18)25-26-15-20(16-27-25)24(30)32-3/h8-9,14-18H,4-7,10-13H2,1-3H3
InChIKeyNPRKPBVOOYLICB-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.39
Rot. Bonds8

About methyl 2-[4-[4-(6-methoxy-1-methylindol-3-yl)butyl]piperidin-1-yl]pyrimidine-5-carboxylate

methyl 2-[4-[4-(6-methoxy-1-methylindol-3-yl)butyl]piperidin-1-yl]pyrimidine-5-carboxylate (PubChem CID 58296388) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is methyl 2-[4-[4-(6-methoxy-1-methylindol-3-yl)butyl]piperidin-1-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(6-methoxy-1-methylindol-3-yl)butyl]piperidin-1-yl]pyrimidine-5-carboxylate
PubChem CID58296388
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Namemethyl 2-[4-[4-(6-methoxy-1-methylindol-3-yl)butyl]piperidin-1-yl]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCC(CCCCc3cn(C)c4cc(OC)ccc34)CC2)nc1
InChIInChI=1S/C25H32N4O3/c1-28-17-19(22-9-8-21(31-2)14-23(22)28)7-5-4-6-18-10-12-29(13-11-18)25-26-15-20(16-27-25)24(30)32-3/h8-9,14-18H,4-7,10-13H2,1-3H3
InChIKeyNPRKPBVOOYLICB-UHFFFAOYSA-N
XLogP4.39
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(6-methoxy-1-methylindol-3-yl)butyl]piperidin-1-yl]pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-[4-[4-(6-methoxy-1-methylindol-3-yl)butyl]piperidin-1-yl]pyrimidine-5-carboxylate (CID 58296388) is methyl 2-[4-[4-(6-methoxy-1-methylindol-3-yl)butyl]piperidin-1-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-[4-[4-(6-methoxy-1-methylindol-3-yl)butyl]piperidin-1-yl]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-[4-[4-(6-methoxy-1-methylindol-3-yl)butyl]piperidin-1-yl]pyrimidine-5-carboxylate is COC(=O)c1cnc(N2CCC(CCCCc3cn(C)c4cc(OC)ccc34)CC2)nc1.
What is the InChIKey of methyl 2-[4-[4-(6-methoxy-1-methylindol-3-yl)butyl]piperidin-1-yl]pyrimidine-5-carboxylate?
The InChIKey is NPRKPBVOOYLICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-28-17-19(22-9-8-21(31-2)14-23(22)28)7-5-4-6-18-10-12-29(13-11-18)25-26-15-20(16-27-25)24(30)32-3/h8-9,14-18H,4-7,10-13H2,1-3H3.
What are the key properties of methyl 2-[4-[4-(6-methoxy-1-methylindol-3-yl)butyl]piperidin-1-yl]pyrimidine-5-carboxylate?
methyl 2-[4-[4-(6-methoxy-1-methylindol-3-yl)butyl]piperidin-1-yl]pyrimidine-5-carboxylate has a molecular weight of 436.56 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(6-methoxy-1-methylindol-3-yl)butyl]piperidin-1-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 58296388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).