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

C29H30F3N3O3 — CID 11548199

IUPAC(2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
SMILESO=C(O)[C@H](C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C29H30F3N3O3/c30-23-15-18(16-24(31)27(23)32)5-6-26(36)34-11-9-20(10-12-34)28(29(37)38)35-13-7-19(8-14-35)22-17-33-25-4-2-1-3-21(22)25/h1-6,15-17,19-20,28,33H,7-14H2,(H,37,38)/b6-5+/t28-/m0/s1
InChIKeyCJWPNMMSQZADAG-GFPUREGVSA-N
MW525.57 g/mol
LogP5.17
Rot. Bonds6

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

(2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid (PubChem CID 11548199) has the molecular formula C29H30F3N3O3 and a molecular weight of 525.57 g/mol. Its IUPAC name is (2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
PubChem CID11548199
Molecular FormulaC29H30F3N3O3
Molecular Weight525.57 g/mol
Exact Mass525.22
IUPAC Name(2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
SMILESO=C(O)[C@H](C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C29H30F3N3O3/c30-23-15-18(16-24(31)27(23)32)5-6-26(36)34-11-9-20(10-12-34)28(29(37)38)35-13-7-19(8-14-35)22-17-33-25-4-2-1-3-21(22)25/h1-6,15-17,19-20,28,33H,7-14H2,(H,37,38)/b6-5+/t28-/m0/s1
InChIKeyCJWPNMMSQZADAG-GFPUREGVSA-N
XLogP5.17
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.57
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid?
The IUPAC name of (2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid (CID 11548199) is (2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for (2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for (2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid is O=C(O)[C@H](C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of (2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid?
The InChIKey is CJWPNMMSQZADAG-GFPUREGVSA-N. The full InChI is InChI=1S/C29H30F3N3O3/c30-23-15-18(16-24(31)27(23)32)5-6-26(36)34-11-9-20(10-12-34)28(29(37)38)35-13-7-19(8-14-35)22-17-33-25-4-2-1-3-21(22)25/h1-6,15-17,19-20,28,33H,7-14H2,(H,37,38)/b6-5+/t28-/m0/s1.
What are the key properties of (2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid?
(2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid has a molecular weight of 525.57 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 11548199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).