3-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoic acid

C30H33F2N3O3 — CID 23633312

IUPAC3-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoic acid
SMILESO=C(O)C(CC1CCN(C(=O)/C=C/c2cc(F)cc(F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C30H33F2N3O3/c31-23-15-21(16-24(32)18-23)5-6-29(36)35-11-7-20(8-12-35)17-28(30(37)38)34-13-9-22(10-14-34)26-19-33-27-4-2-1-3-25(26)27/h1-6,15-16,18-20,22,28,33H,7-14,17H2,(H,37,38)/b6-5+
InChIKeyCGTSICXEDRNARS-AATRIKPKSA-N
MW521.61 g/mol
LogP5.42
Rot. Bonds7

About 3-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoic acid

3-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoic acid (PubChem CID 23633312) has the molecular formula C30H33F2N3O3 and a molecular weight of 521.61 g/mol. Its IUPAC name is 3-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoic acid
PubChem CID23633312
Molecular FormulaC30H33F2N3O3
Molecular Weight521.61 g/mol
Exact Mass521.25
IUPAC Name3-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoic acid
SMILESO=C(O)C(CC1CCN(C(=O)/C=C/c2cc(F)cc(F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C30H33F2N3O3/c31-23-15-21(16-24(32)18-23)5-6-29(36)35-11-7-20(8-12-35)17-28(30(37)38)34-13-9-22(10-14-34)26-19-33-27-4-2-1-3-25(26)27/h1-6,15-16,18-20,22,28,33H,7-14,17H2,(H,37,38)/b6-5+
InChIKeyCGTSICXEDRNARS-AATRIKPKSA-N
XLogP5.42
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.61
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoic acid (CID 23633312) is 3-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoic acid is O=C(O)C(CC1CCN(C(=O)/C=C/c2cc(F)cc(F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 3-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoic acid?
The InChIKey is CGTSICXEDRNARS-AATRIKPKSA-N. The full InChI is InChI=1S/C30H33F2N3O3/c31-23-15-21(16-24(32)18-23)5-6-29(36)35-11-7-20(8-12-35)17-28(30(37)38)34-13-9-22(10-14-34)26-19-33-27-4-2-1-3-25(26)27/h1-6,15-16,18-20,22,28,33H,7-14,17H2,(H,37,38)/b6-5+.
What are the key properties of 3-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoic acid?
3-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoic acid has a molecular weight of 521.61 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanoic acid is sourced from PubChem (CID 23633312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).