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

C31H33F3N4O4 — CID 58617690

IUPAC2-[4-(5-acetamido-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
SMILESCC(=O)Nc1ccc2[nH]cc(C3CCN(C(C(=O)O)C4CCN(C(=O)/C=C/c5cc(F)c(F)c(F)c5)CC4)CC3)c2c1
InChIInChI=1S/C31H33F3N4O4/c1-18(39)36-22-3-4-27-23(16-22)24(17-35-27)20-6-12-38(13-7-20)30(31(41)42)21-8-10-37(11-9-21)28(40)5-2-19-14-25(32)29(34)26(33)15-19/h2-5,14-17,20-21,30,35H,6-13H2,1H3,(H,36,39)(H,41,42)/b5-2+
InChIKeyALTZWEJDZWLGFT-GORDUTHDSA-N
MW582.62 g/mol
LogP5.13
Rot. Bonds7

About 2-[4-(5-acetamido-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-(5-acetamido-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 58617690) has the molecular formula C31H33F3N4O4 and a molecular weight of 582.62 g/mol. Its IUPAC name is 2-[4-(5-acetamido-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-(5-acetamido-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
PubChem CID58617690
Molecular FormulaC31H33F3N4O4
Molecular Weight582.62 g/mol
Exact Mass582.25
IUPAC Name2-[4-(5-acetamido-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
SMILESCC(=O)Nc1ccc2[nH]cc(C3CCN(C(C(=O)O)C4CCN(C(=O)/C=C/c5cc(F)c(F)c(F)c5)CC4)CC3)c2c1
InChIInChI=1S/C31H33F3N4O4/c1-18(39)36-22-3-4-27-23(16-22)24(17-35-27)20-6-12-38(13-7-20)30(31(41)42)21-8-10-37(11-9-21)28(40)5-2-19-14-25(32)29(34)26(33)15-19/h2-5,14-17,20-21,30,35H,6-13H2,1H3,(H,36,39)(H,41,42)/b5-2+
InChIKeyALTZWEJDZWLGFT-GORDUTHDSA-N
XLogP5.13
TPSA105.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.62
LogP ≤ 55.13
H-Bond Donors ≤ 53
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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Related Compounds

Irl-2500
CID 5311192
(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 9848710
N~2~-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-tryptophan
CID 16007169
(E)-3-(3,5-difluorophenyl)-1-[4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 11540494
N-[3-[1-[2-hydroxy-1-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-indol-5-yl]methanesulfonamide
CID 11721374
N-Oleoyl tryptophan
CID 52922061
NMe-Phe-Lys-Pro-D-Cha-Trp-D-Arg-CO2H
CID 10328378
(2~{S})-2-[[(2~{S})-1-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-phenyl-butanoic acid
CID 162624755
L-Tryptophan, L-alanyl-L-valyl-L-prolyl-
CID 9549245
(2S)-2-[[4-[3-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]phenyl]benzoyl]amino]-3-phenylpropanoic acid
CID 15513650
(E)-1-[4-[1-[4-(5-amino-1H-indol-3-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
CID 44448839
3-methyl-N-[(1R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxo-1-phenylethyl]-1H-indole-6-carboxamide
CID 52947731

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-acetamido-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-(5-acetamido-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid (CID 58617690) is 2-[4-(5-acetamido-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-(5-acetamido-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-(5-acetamido-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid is CC(=O)Nc1ccc2[nH]cc(C3CCN(C(C(=O)O)C4CCN(C(=O)/C=C/c5cc(F)c(F)c(F)c5)CC4)CC3)c2c1.
What is the InChIKey of 2-[4-(5-acetamido-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 ALTZWEJDZWLGFT-GORDUTHDSA-N. The full InChI is InChI=1S/C31H33F3N4O4/c1-18(39)36-22-3-4-27-23(16-22)24(17-35-27)20-6-12-38(13-7-20)30(31(41)42)21-8-10-37(11-9-21)28(40)5-2-19-14-25(32)29(34)26(33)15-19/h2-5,14-17,20-21,30,35H,6-13H2,1H3,(H,36,39)(H,41,42)/b5-2+.
What are the key properties of 2-[4-(5-acetamido-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-(5-acetamido-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 582.62 g/mol, XLogP of 5.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-acetamido-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 58617690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).