2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetic acid

C30H32F3N3O3 — CID 11497533

IUPAC2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C(C1CCN(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C30H32F3N3O3/c31-30(32,33)23-8-5-20(6-9-23)7-10-27(37)35-15-13-22(14-16-35)28(29(38)39)36-17-11-21(12-18-36)25-19-34-26-4-2-1-3-24(25)26/h1-10,19,21-22,28,34H,11-18H2,(H,38,39)/b10-7+
InChIKeyUBUDAHXAMCPKQE-JXMROGBWSA-N
MW539.60 g/mol
LogP5.77
Rot. Bonds6

About 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetic acid

2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetic acid (PubChem CID 11497533) has the molecular formula C30H32F3N3O3 and a molecular weight of 539.60 g/mol. Its IUPAC name is 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetic acid
PubChem CID11497533
Molecular FormulaC30H32F3N3O3
Molecular Weight539.60 g/mol
Exact Mass539.24
IUPAC Name2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C(C1CCN(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C30H32F3N3O3/c31-30(32,33)23-8-5-20(6-9-23)7-10-27(37)35-15-13-22(14-16-35)28(29(38)39)36-17-11-21(12-18-36)25-19-34-26-4-2-1-3-24(25)26/h1-10,19,21-22,28,34H,11-18H2,(H,38,39)/b10-7+
InChIKeyUBUDAHXAMCPKQE-JXMROGBWSA-N
XLogP5.77
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.60
LogP ≤ 55.77
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 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetic acid (CID 11497533) is 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetic acid is O=C(O)C(C1CCN(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetic acid?
The InChIKey is UBUDAHXAMCPKQE-JXMROGBWSA-N. The full InChI is InChI=1S/C30H32F3N3O3/c31-30(32,33)23-8-5-20(6-9-23)7-10-27(37)35-15-13-22(14-16-35)28(29(38)39)36-17-11-21(12-18-36)25-19-34-26-4-2-1-3-24(25)26/h1-10,19,21-22,28,34H,11-18H2,(H,38,39)/b10-7+.
What are the key properties of 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetic acid?
2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetic acid has a molecular weight of 539.60 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 11497533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).