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

C30H33F2N3O3 — CID 67774351

IUPAC2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetic acid
SMILESO=C(O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C30H33F2N3O3/c31-22-15-19(16-23(32)17-22)5-10-28(36)35-13-11-21(12-14-35)29(30(37)38)34-24-8-6-20(7-9-24)26-18-33-27-4-2-1-3-25(26)27/h1-5,10,15-18,20-21,24,29,33-34H,6-9,11-14H2,(H,37,38)/b10-5+
InChIKeyTUSQSIPKKLOQRC-BJMVGYQFSA-N
MW521.61 g/mol
LogP5.47
Rot. Bonds7

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

2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetic acid (PubChem CID 67774351) has the molecular formula C30H33F2N3O3 and a molecular weight of 521.61 g/mol. Its IUPAC name is 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetic acid.

Molecular Properties

Compound Name2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetic acid
PubChem CID67774351
Molecular FormulaC30H33F2N3O3
Molecular Weight521.61 g/mol
Exact Mass521.25
IUPAC Name2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetic acid
SMILESO=C(O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C30H33F2N3O3/c31-22-15-19(16-23(32)17-22)5-10-28(36)35-13-11-21(12-14-35)29(30(37)38)34-24-8-6-20(7-9-24)26-18-33-27-4-2-1-3-25(26)27/h1-5,10,15-18,20-21,24,29,33-34H,6-9,11-14H2,(H,37,38)/b10-5+
InChIKeyTUSQSIPKKLOQRC-BJMVGYQFSA-N
XLogP5.47
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.61
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetic acid?
The IUPAC name of 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetic acid (CID 67774351) is 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetic acid.
What is the SMILES notation for 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetic acid?
The canonical SMILES for 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetic acid is O=C(O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2cc(F)cc(F)c2)CC1.
What is the InChIKey of 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetic acid?
The InChIKey is TUSQSIPKKLOQRC-BJMVGYQFSA-N. The full InChI is InChI=1S/C30H33F2N3O3/c31-22-15-19(16-23(32)17-22)5-10-28(36)35-13-11-21(12-14-35)29(30(37)38)34-24-8-6-20(7-9-24)26-18-33-27-4-2-1-3-25(26)27/h1-5,10,15-18,20-21,24,29,33-34H,6-9,11-14H2,(H,37,38)/b10-5+.
What are the key properties of 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetic acid?
2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetic acid has a molecular weight of 521.61 g/mol, XLogP of 5.47, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetic acid is sourced from PubChem (CID 67774351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).