2-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide

C30H35FN4O2 — CID 57344297

IUPAC2-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide
SMILESNC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2ccccc2F)CC1
InChIInChI=1S/C30H35FN4O2/c31-26-7-3-1-5-21(26)11-14-28(36)35-17-15-22(16-18-35)29(30(32)37)34-23-12-9-20(10-13-23)25-19-33-27-8-4-2-6-24(25)27/h1-8,11,14,19-20,22-23,29,33-34H,9-10,12-13,15-18H2,(H2,32,37)/b14-11+
InChIKeyWWUOLSKXTFOIAL-SDNWHVSQSA-N
MW502.63 g/mol
LogP4.73
Rot. Bonds7

About 2-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide

2-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide (PubChem CID 57344297) has the molecular formula C30H35FN4O2 and a molecular weight of 502.63 g/mol. Its IUPAC name is 2-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide.

Molecular Properties

Compound Name2-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide
PubChem CID57344297
Molecular FormulaC30H35FN4O2
Molecular Weight502.63 g/mol
Exact Mass502.27
IUPAC Name2-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide
SMILESNC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2ccccc2F)CC1
InChIInChI=1S/C30H35FN4O2/c31-26-7-3-1-5-21(26)11-14-28(36)35-17-15-22(16-18-35)29(30(32)37)34-23-12-9-20(10-13-23)25-19-33-27-8-4-2-6-24(25)27/h1-8,11,14,19-20,22-23,29,33-34H,9-10,12-13,15-18H2,(H2,32,37)/b14-11+
InChIKeyWWUOLSKXTFOIAL-SDNWHVSQSA-N
XLogP4.73
TPSA91.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.63
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide?
The IUPAC name of 2-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide (CID 57344297) is 2-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide.
What is the SMILES notation for 2-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide?
The canonical SMILES for 2-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide is NC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2ccccc2F)CC1.
What is the InChIKey of 2-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide?
The InChIKey is WWUOLSKXTFOIAL-SDNWHVSQSA-N. The full InChI is InChI=1S/C30H35FN4O2/c31-26-7-3-1-5-21(26)11-14-28(36)35-17-15-22(16-18-35)29(30(32)37)34-23-12-9-20(10-13-23)25-19-33-27-8-4-2-6-24(25)27/h1-8,11,14,19-20,22-23,29,33-34H,9-10,12-13,15-18H2,(H2,32,37)/b14-11+.
What are the key properties of 2-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide?
2-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide has a molecular weight of 502.63 g/mol, XLogP of 4.73, 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-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide is sourced from PubChem (CID 57344297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).