methyl 4-[3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indol-2-yl]pyridine-2-carboxylate

C31H42N4O2 — CID 134329244

IUPACmethyl 4-[3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indol-2-yl]pyridine-2-carboxylate
SMILESCCc1c(-c2ccnc(C(=O)OC)c2)[nH]c2ccc(C3CCN(C4CCN(CC(C)C)CC4)CC3)cc12
InChIInChI=1S/C31H42N4O2/c1-5-26-27-18-23(6-7-28(27)33-30(26)24-8-13-32-29(19-24)31(36)37-4)22-9-16-35(17-10-22)25-11-14-34(15-12-25)20-21(2)3/h6-8,13,18-19,21-22,25,33H,5,9-12,14-17,20H2,1-4H3
InChIKeyLYTJSFIMCMXEPG-UHFFFAOYSA-N
MW502.70 g/mol
LogP5.88
Rot. Bonds7

About methyl 4-[3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indol-2-yl]pyridine-2-carboxylate

methyl 4-[3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indol-2-yl]pyridine-2-carboxylate (PubChem CID 134329244) has the molecular formula C31H42N4O2 and a molecular weight of 502.70 g/mol. Its IUPAC name is methyl 4-[3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indol-2-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indol-2-yl]pyridine-2-carboxylate
PubChem CID134329244
Molecular FormulaC31H42N4O2
Molecular Weight502.70 g/mol
Exact Mass502.33
IUPAC Namemethyl 4-[3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indol-2-yl]pyridine-2-carboxylate
SMILESCCc1c(-c2ccnc(C(=O)OC)c2)[nH]c2ccc(C3CCN(C4CCN(CC(C)C)CC4)CC3)cc12
InChIInChI=1S/C31H42N4O2/c1-5-26-27-18-23(6-7-28(27)33-30(26)24-8-13-32-29(19-24)31(36)37-4)22-9-16-35(17-10-22)25-11-14-34(15-12-25)20-21(2)3/h6-8,13,18-19,21-22,25,33H,5,9-12,14-17,20H2,1-4H3
InChIKeyLYTJSFIMCMXEPG-UHFFFAOYSA-N
XLogP5.88
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indol-2-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indol-2-yl]pyridine-2-carboxylate (CID 134329244) is methyl 4-[3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indol-2-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indol-2-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indol-2-yl]pyridine-2-carboxylate is CCc1c(-c2ccnc(C(=O)OC)c2)[nH]c2ccc(C3CCN(C4CCN(CC(C)C)CC4)CC3)cc12.
What is the InChIKey of methyl 4-[3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indol-2-yl]pyridine-2-carboxylate?
The InChIKey is LYTJSFIMCMXEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O2/c1-5-26-27-18-23(6-7-28(27)33-30(26)24-8-13-32-29(19-24)31(36)37-4)22-9-16-35(17-10-22)25-11-14-34(15-12-25)20-21(2)3/h6-8,13,18-19,21-22,25,33H,5,9-12,14-17,20H2,1-4H3.
What are the key properties of methyl 4-[3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indol-2-yl]pyridine-2-carboxylate?
methyl 4-[3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indol-2-yl]pyridine-2-carboxylate has a molecular weight of 502.70 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indol-2-yl]pyridine-2-carboxylate is sourced from PubChem (CID 134329244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).