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

C30H32F3N3O4 — CID 69401543

IUPAC2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[3-(2,3,4-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
SMILESCOc1ccc2[nH]cc(C3CCN(C(C(=O)O)C4CCN(C(=O)C=Cc5ccc(F)c(F)c5F)CC4)CC3)c2c1
InChIInChI=1S/C30H32F3N3O4/c1-40-21-4-6-25-22(16-21)23(17-34-25)18-8-14-36(15-9-18)29(30(38)39)20-10-12-35(13-11-20)26(37)7-3-19-2-5-24(31)28(33)27(19)32/h2-7,16-18,20,29,34H,8-15H2,1H3,(H,38,39)
InChIKeyGIDHHPUGQGZWNZ-UHFFFAOYSA-N
MW555.60 g/mol
LogP5.18
Rot. Bonds7

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

2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[3-(2,3,4-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid (PubChem CID 69401543) has the molecular formula C30H32F3N3O4 and a molecular weight of 555.60 g/mol. Its IUPAC name is 2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[3-(2,3,4-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[3-(2,3,4-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
PubChem CID69401543
Molecular FormulaC30H32F3N3O4
Molecular Weight555.60 g/mol
Exact Mass555.23
IUPAC Name2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[3-(2,3,4-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
SMILESCOc1ccc2[nH]cc(C3CCN(C(C(=O)O)C4CCN(C(=O)C=Cc5ccc(F)c(F)c5F)CC4)CC3)c2c1
InChIInChI=1S/C30H32F3N3O4/c1-40-21-4-6-25-22(16-21)23(17-34-25)18-8-14-36(15-9-18)29(30(38)39)20-10-12-35(13-11-20)26(37)7-3-19-2-5-24(31)28(33)27(19)32/h2-7,16-18,20,29,34H,8-15H2,1H3,(H,38,39)
InChIKeyGIDHHPUGQGZWNZ-UHFFFAOYSA-N
XLogP5.18
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.60
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[3-(2,3,4-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[3-(2,3,4-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid (CID 69401543) is 2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[3-(2,3,4-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[3-(2,3,4-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[3-(2,3,4-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid is COc1ccc2[nH]cc(C3CCN(C(C(=O)O)C4CCN(C(=O)C=Cc5ccc(F)c(F)c5F)CC4)CC3)c2c1.
What is the InChIKey of 2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[3-(2,3,4-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid?
The InChIKey is GIDHHPUGQGZWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N3O4/c1-40-21-4-6-25-22(16-21)23(17-34-25)18-8-14-36(15-9-18)29(30(38)39)20-10-12-35(13-11-20)26(37)7-3-19-2-5-24(31)28(33)27(19)32/h2-7,16-18,20,29,34H,8-15H2,1H3,(H,38,39).
What are the key properties of 2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[3-(2,3,4-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid?
2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[3-(2,3,4-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid has a molecular weight of 555.60 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[3-(2,3,4-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 69401543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).