ethyl 3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole-5-carboxylate

C23H29N5O3 — CID 15288322

IUPACethyl 3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole-5-carboxylate
SMILESCCOC(=O)c1ccc2[nH]cc(CCCN3CCN(c4ncncc4OC)CC3)c2c1
InChIInChI=1S/C23H29N5O3/c1-3-31-23(29)17-6-7-20-19(13-17)18(14-25-20)5-4-8-27-9-11-28(12-10-27)22-21(30-2)15-24-16-26-22/h6-7,13-16,25H,3-5,8-12H2,1-2H3
InChIKeyNIKWZIOCGGZIQE-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.90
Rot. Bonds8

About ethyl 3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole-5-carboxylate

ethyl 3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole-5-carboxylate (PubChem CID 15288322) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is ethyl 3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole-5-carboxylate
PubChem CID15288322
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Nameethyl 3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole-5-carboxylate
SMILESCCOC(=O)c1ccc2[nH]cc(CCCN3CCN(c4ncncc4OC)CC3)c2c1
InChIInChI=1S/C23H29N5O3/c1-3-31-23(29)17-6-7-20-19(13-17)18(14-25-20)5-4-8-27-9-11-28(12-10-27)22-21(30-2)15-24-16-26-22/h6-7,13-16,25H,3-5,8-12H2,1-2H3
InChIKeyNIKWZIOCGGZIQE-UHFFFAOYSA-N
XLogP2.90
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole-5-carboxylate?
The IUPAC name of ethyl 3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole-5-carboxylate (CID 15288322) is ethyl 3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole-5-carboxylate.
What is the SMILES notation for ethyl 3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole-5-carboxylate?
The canonical SMILES for ethyl 3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole-5-carboxylate is CCOC(=O)c1ccc2[nH]cc(CCCN3CCN(c4ncncc4OC)CC3)c2c1.
What is the InChIKey of ethyl 3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole-5-carboxylate?
The InChIKey is NIKWZIOCGGZIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-3-31-23(29)17-6-7-20-19(13-17)18(14-25-20)5-4-8-27-9-11-28(12-10-27)22-21(30-2)15-24-16-26-22/h6-7,13-16,25H,3-5,8-12H2,1-2H3.
What are the key properties of ethyl 3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole-5-carboxylate?
ethyl 3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole-5-carboxylate has a molecular weight of 423.52 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole-5-carboxylate is sourced from PubChem (CID 15288322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).