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

C30H32F3N3O3 — CID 23656431

IUPAC2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
SMILESCc1[nH]c2ccccc2c1C1CCN(C(C(=O)O)C2CCN(C(=O)/C=C/c3cc(F)c(F)c(F)c3)CC2)CC1
InChIInChI=1S/C30H32F3N3O3/c1-18-27(22-4-2-3-5-25(22)34-18)20-8-14-36(15-9-20)29(30(38)39)21-10-12-35(13-11-21)26(37)7-6-19-16-23(31)28(33)24(32)17-19/h2-7,16-17,20-21,29,34H,8-15H2,1H3,(H,38,39)/b7-6+
InChIKeyHSFURFQZOCHEJT-VOTSOKGWSA-N
MW539.60 g/mol
LogP5.48
Rot. Bonds6

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

2-[4-(2-methyl-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 23656431) has the molecular formula C30H32F3N3O3 and a molecular weight of 539.60 g/mol. Its IUPAC name is 2-[4-(2-methyl-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 Name2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
PubChem CID23656431
Molecular FormulaC30H32F3N3O3
Molecular Weight539.60 g/mol
Exact Mass539.24
IUPAC Name2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
SMILESCc1[nH]c2ccccc2c1C1CCN(C(C(=O)O)C2CCN(C(=O)/C=C/c3cc(F)c(F)c(F)c3)CC2)CC1
InChIInChI=1S/C30H32F3N3O3/c1-18-27(22-4-2-3-5-25(22)34-18)20-8-14-36(15-9-20)29(30(38)39)21-10-12-35(13-11-21)26(37)7-6-19-16-23(31)28(33)24(32)17-19/h2-7,16-17,20-21,29,34H,8-15H2,1H3,(H,38,39)/b7-6+
InChIKeyHSFURFQZOCHEJT-VOTSOKGWSA-N
XLogP5.48
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 ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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-(2-methyl-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 2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid (CID 23656431) is 2-[4-(2-methyl-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 2-[4-(2-methyl-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 2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid is Cc1[nH]c2ccccc2c1C1CCN(C(C(=O)O)C2CCN(C(=O)/C=C/c3cc(F)c(F)c(F)c3)CC2)CC1.
What is the InChIKey of 2-[4-(2-methyl-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 HSFURFQZOCHEJT-VOTSOKGWSA-N. The full InChI is InChI=1S/C30H32F3N3O3/c1-18-27(22-4-2-3-5-25(22)34-18)20-8-14-36(15-9-20)29(30(38)39)21-10-12-35(13-11-21)26(37)7-6-19-16-23(31)28(33)24(32)17-19/h2-7,16-17,20-21,29,34H,8-15H2,1H3,(H,38,39)/b7-6+.
What are the key properties of 2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid?
2-[4-(2-methyl-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 539.60 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methyl-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 23656431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).