4-[4-[5-[(1-ethylindol-6-yl)carbamoyl]-2-pyridinyl]piperazin-1-yl]-2-fluorobenzoic acid

C27H26FN5O3 — CID 59318044

IUPAC4-[4-[5-[(1-ethylindol-6-yl)carbamoyl]-2-pyridinyl]piperazin-1-yl]-2-fluorobenzoic acid
SMILESCCn1ccc2ccc(NC(=O)c3ccc(N4CCN(c5ccc(C(=O)O)c(F)c5)CC4)nc3)cc21
InChIInChI=1S/C27H26FN5O3/c1-2-31-10-9-18-3-5-20(15-24(18)31)30-26(34)19-4-8-25(29-17-19)33-13-11-32(12-14-33)21-6-7-22(27(35)36)23(28)16-21/h3-10,15-17H,2,11-14H2,1H3,(H,30,34)(H,35,36)
InChIKeyXDSYGMNIHCDXAQ-UHFFFAOYSA-N
MW487.54 g/mol
LogP4.47
Rot. Bonds6

About 4-[4-[5-[(1-ethylindol-6-yl)carbamoyl]-2-pyridinyl]piperazin-1-yl]-2-fluorobenzoic acid

4-[4-[5-[(1-ethylindol-6-yl)carbamoyl]-2-pyridinyl]piperazin-1-yl]-2-fluorobenzoic acid (PubChem CID 59318044) has the molecular formula C27H26FN5O3 and a molecular weight of 487.54 g/mol. Its IUPAC name is 4-[4-[5-[(1-ethylindol-6-yl)carbamoyl]-2-pyridinyl]piperazin-1-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[4-[5-[(1-ethylindol-6-yl)carbamoyl]-2-pyridinyl]piperazin-1-yl]-2-fluorobenzoic acid
PubChem CID59318044
Molecular FormulaC27H26FN5O3
Molecular Weight487.54 g/mol
Exact Mass487.20
IUPAC Name4-[4-[5-[(1-ethylindol-6-yl)carbamoyl]-2-pyridinyl]piperazin-1-yl]-2-fluorobenzoic acid
SMILESCCn1ccc2ccc(NC(=O)c3ccc(N4CCN(c5ccc(C(=O)O)c(F)c5)CC4)nc3)cc21
InChIInChI=1S/C27H26FN5O3/c1-2-31-10-9-18-3-5-20(15-24(18)31)30-26(34)19-4-8-25(29-17-19)33-13-11-32(12-14-33)21-6-7-22(27(35)36)23(28)16-21/h3-10,15-17H,2,11-14H2,1H3,(H,30,34)(H,35,36)
InChIKeyXDSYGMNIHCDXAQ-UHFFFAOYSA-N
XLogP4.47
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[(1-ethylindol-6-yl)carbamoyl]-2-pyridinyl]piperazin-1-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[4-[5-[(1-ethylindol-6-yl)carbamoyl]-2-pyridinyl]piperazin-1-yl]-2-fluorobenzoic acid (CID 59318044) is 4-[4-[5-[(1-ethylindol-6-yl)carbamoyl]-2-pyridinyl]piperazin-1-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[4-[5-[(1-ethylindol-6-yl)carbamoyl]-2-pyridinyl]piperazin-1-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[4-[5-[(1-ethylindol-6-yl)carbamoyl]-2-pyridinyl]piperazin-1-yl]-2-fluorobenzoic acid is CCn1ccc2ccc(NC(=O)c3ccc(N4CCN(c5ccc(C(=O)O)c(F)c5)CC4)nc3)cc21.
What is the InChIKey of 4-[4-[5-[(1-ethylindol-6-yl)carbamoyl]-2-pyridinyl]piperazin-1-yl]-2-fluorobenzoic acid?
The InChIKey is XDSYGMNIHCDXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O3/c1-2-31-10-9-18-3-5-20(15-24(18)31)30-26(34)19-4-8-25(29-17-19)33-13-11-32(12-14-33)21-6-7-22(27(35)36)23(28)16-21/h3-10,15-17H,2,11-14H2,1H3,(H,30,34)(H,35,36).
What are the key properties of 4-[4-[5-[(1-ethylindol-6-yl)carbamoyl]-2-pyridinyl]piperazin-1-yl]-2-fluorobenzoic acid?
4-[4-[5-[(1-ethylindol-6-yl)carbamoyl]-2-pyridinyl]piperazin-1-yl]-2-fluorobenzoic acid has a molecular weight of 487.54 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[(1-ethylindol-6-yl)carbamoyl]-2-pyridinyl]piperazin-1-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 59318044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).