2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid

C30H33F2N3O4 — CID 11548340

IUPAC2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid
SMILESCOc1cccc2c(C3CCN(C(C(=O)O)C4CCN(C(=O)/C=C/c5cc(F)cc(F)c5)CC4)CC3)c[nH]c12
InChIInChI=1S/C30H33F2N3O4/c1-39-26-4-2-3-24-25(18-33-28(24)26)20-7-13-35(14-8-20)29(30(37)38)21-9-11-34(12-10-21)27(36)6-5-19-15-22(31)17-23(32)16-19/h2-6,15-18,20-21,29,33H,7-14H2,1H3,(H,37,38)/b6-5+
InChIKeyVUXWJYGLUIKCKA-AATRIKPKSA-N
MW537.61 g/mol
LogP5.04
Rot. Bonds7

About 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid

2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid (PubChem CID 11548340) has the molecular formula C30H33F2N3O4 and a molecular weight of 537.61 g/mol. Its IUPAC name is 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid
PubChem CID11548340
Molecular FormulaC30H33F2N3O4
Molecular Weight537.61 g/mol
Exact Mass537.24
IUPAC Name2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid
SMILESCOc1cccc2c(C3CCN(C(C(=O)O)C4CCN(C(=O)/C=C/c5cc(F)cc(F)c5)CC4)CC3)c[nH]c12
InChIInChI=1S/C30H33F2N3O4/c1-39-26-4-2-3-24-25(18-33-28(24)26)20-7-13-35(14-8-20)29(30(37)38)21-9-11-34(12-10-21)27(36)6-5-19-15-22(31)17-23(32)16-19/h2-6,15-18,20-21,29,33H,7-14H2,1H3,(H,37,38)/b6-5+
InChIKeyVUXWJYGLUIKCKA-AATRIKPKSA-N
XLogP5.04
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.61
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid?
The IUPAC name of 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid (CID 11548340) is 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid is COc1cccc2c(C3CCN(C(C(=O)O)C4CCN(C(=O)/C=C/c5cc(F)cc(F)c5)CC4)CC3)c[nH]c12.
What is the InChIKey of 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid?
The InChIKey is VUXWJYGLUIKCKA-AATRIKPKSA-N. The full InChI is InChI=1S/C30H33F2N3O4/c1-39-26-4-2-3-24-25(18-33-28(24)26)20-7-13-35(14-8-20)29(30(37)38)21-9-11-34(12-10-21)27(36)6-5-19-15-22(31)17-23(32)16-19/h2-6,15-18,20-21,29,33H,7-14H2,1H3,(H,37,38)/b6-5+.
What are the key properties of 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid?
2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid has a molecular weight of 537.61 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid is sourced from PubChem (CID 11548340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).