4-[2-(1-ethylindol-3-yl)ethyl]-2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid

C29H32FN5O3 — CID 110077541

IUPAC4-[2-(1-ethylindol-3-yl)ethyl]-2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid
SMILESCCn1cc(CCc2nc(N3CCN(CCOc4ccc(F)cc4)CC3)ncc2C(=O)O)c2ccccc21
InChIInChI=1S/C29H32FN5O3/c1-2-34-20-21(24-5-3-4-6-27(24)34)7-12-26-25(28(36)37)19-31-29(32-26)35-15-13-33(14-16-35)17-18-38-23-10-8-22(30)9-11-23/h3-6,8-11,19-20H,2,7,12-18H2,1H3,(H,36,37)
InChIKeyGCNGEXMFTQQWOX-UHFFFAOYSA-N
MW517.61 g/mol
LogP4.27
Rot. Bonds10

About 4-[2-(1-ethylindol-3-yl)ethyl]-2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid

4-[2-(1-ethylindol-3-yl)ethyl]-2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 110077541) has the molecular formula C29H32FN5O3 and a molecular weight of 517.61 g/mol. Its IUPAC name is 4-[2-(1-ethylindol-3-yl)ethyl]-2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[2-(1-ethylindol-3-yl)ethyl]-2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid
PubChem CID110077541
Molecular FormulaC29H32FN5O3
Molecular Weight517.61 g/mol
Exact Mass517.25
IUPAC Name4-[2-(1-ethylindol-3-yl)ethyl]-2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid
SMILESCCn1cc(CCc2nc(N3CCN(CCOc4ccc(F)cc4)CC3)ncc2C(=O)O)c2ccccc21
InChIInChI=1S/C29H32FN5O3/c1-2-34-20-21(24-5-3-4-6-27(24)34)7-12-26-25(28(36)37)19-31-29(32-26)35-15-13-33(14-16-35)17-18-38-23-10-8-22(30)9-11-23/h3-6,8-11,19-20H,2,7,12-18H2,1H3,(H,36,37)
InChIKeyGCNGEXMFTQQWOX-UHFFFAOYSA-N
XLogP4.27
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-ethylindol-3-yl)ethyl]-2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[2-(1-ethylindol-3-yl)ethyl]-2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid (CID 110077541) is 4-[2-(1-ethylindol-3-yl)ethyl]-2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[2-(1-ethylindol-3-yl)ethyl]-2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[2-(1-ethylindol-3-yl)ethyl]-2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid is CCn1cc(CCc2nc(N3CCN(CCOc4ccc(F)cc4)CC3)ncc2C(=O)O)c2ccccc21.
What is the InChIKey of 4-[2-(1-ethylindol-3-yl)ethyl]-2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid?
The InChIKey is GCNGEXMFTQQWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O3/c1-2-34-20-21(24-5-3-4-6-27(24)34)7-12-26-25(28(36)37)19-31-29(32-26)35-15-13-33(14-16-35)17-18-38-23-10-8-22(30)9-11-23/h3-6,8-11,19-20H,2,7,12-18H2,1H3,(H,36,37).
What are the key properties of 4-[2-(1-ethylindol-3-yl)ethyl]-2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid?
4-[2-(1-ethylindol-3-yl)ethyl]-2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 517.61 g/mol, XLogP of 4.27, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-ethylindol-3-yl)ethyl]-2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 110077541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).