2-[1-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide

C32H38N4O3 — CID 57343917

IUPAC2-[1-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)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/c2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C32H38N4O3/c33-32(38)31(35-25-9-7-22(8-10-25)27-20-34-28-4-2-1-3-26(27)28)23-13-16-36(17-14-23)30(37)12-6-21-5-11-29-24(19-21)15-18-39-29/h1-6,11-12,19-20,22-23,25,31,34-35H,7-10,13-18H2,(H2,33,38)/b12-6+
InChIKeyUPXYWLGSJSTBFG-WUXMJOGZSA-N
MW526.68 g/mol
LogP4.52
Rot. Bonds7

About 2-[1-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide

2-[1-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide (PubChem CID 57343917) has the molecular formula C32H38N4O3 and a molecular weight of 526.68 g/mol. Its IUPAC name is 2-[1-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide.

Molecular Properties

Compound Name2-[1-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide
PubChem CID57343917
Molecular FormulaC32H38N4O3
Molecular Weight526.68 g/mol
Exact Mass526.29
IUPAC Name2-[1-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)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/c2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C32H38N4O3/c33-32(38)31(35-25-9-7-22(8-10-25)27-20-34-28-4-2-1-3-26(27)28)23-13-16-36(17-14-23)30(37)12-6-21-5-11-29-24(19-21)15-18-39-29/h1-6,11-12,19-20,22-23,25,31,34-35H,7-10,13-18H2,(H2,33,38)/b12-6+
InChIKeyUPXYWLGSJSTBFG-WUXMJOGZSA-N
XLogP4.52
TPSA100.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.68
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[1-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide with MolForge

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Related Compounds

Pasireotide
CID 9941444
Lanepitant
CID 3086681
N-[(R)-1-{[Acetyl-(2-methoxy-benzyl)-amino]-methyl}-2-(1H-indol-3-yl)-ethyl]-2-(4-cyclohexyl-piperazin-1-yl)-acetamide
CID 9850771
GR 46611
CID 6160690
(3Z)-5-(5-{[(2S)-2-amino-3-phenylpropyl]oxy}pyridin-3-yl)-3-(1H-pyrrol-2-ylmethylidene)-1,3-dihydro-2H-indol-2-one
CID 16731836
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-(propan-2-ylidene)-2,3-dihydro-1H-indol-2-one
CID 23647554
c[L-Tyr(OMe)-D-pro-L-Phe-D-trp]
CID 44583387
c[L-Phe-D-pro-L-Tyr(OMe)-D-trp]
CID 44583388
Nte-1
CID 91801116
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(4-methoxyphenyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507829
N-[(R)-1-{[Acetyl-(2-methoxy-benzyl)-amino]-methyl}-2-(1H-indol-3-yl)-ethyl]-2-(4-phenyl-piperazin-1-yl)-acetamide
CID 9829083
N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide
CID 9959983

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide?
The IUPAC name of 2-[1-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide (CID 57343917) is 2-[1-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)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-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide?
The canonical SMILES for 2-[1-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)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/c2ccc3c(c2)CCO3)CC1.
What is the InChIKey of 2-[1-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide?
The InChIKey is UPXYWLGSJSTBFG-WUXMJOGZSA-N. The full InChI is InChI=1S/C32H38N4O3/c33-32(38)31(35-25-9-7-22(8-10-25)27-20-34-28-4-2-1-3-26(27)28)23-13-16-36(17-14-23)30(37)12-6-21-5-11-29-24(19-21)15-18-39-29/h1-6,11-12,19-20,22-23,25,31,34-35H,7-10,13-18H2,(H2,33,38)/b12-6+.
What are the key properties of 2-[1-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide?
2-[1-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide has a molecular weight of 526.68 g/mol, XLogP of 4.52, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide is sourced from PubChem (CID 57343917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).