N-[(Z)-3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide

C25H27N3O4 — CID 99935180

IUPACN-[(Z)-3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc2[nH]cc(/C=C(\NC(=O)c3ccccc3)C(=O)N3CCCC[C@H]3CO)c2c1
InChIInChI=1S/C25H27N3O4/c1-32-20-10-11-22-21(14-20)18(15-26-22)13-23(27-24(30)17-7-3-2-4-8-17)25(31)28-12-6-5-9-19(28)16-29/h2-4,7-8,10-11,13-15,19,26,29H,5-6,9,12,16H2,1H3,(H,27,30)/b23-13-/t19-/m0/s1
InChIKeyQPHKLCOGKHTYLK-VFOSSOBBSA-N
MW433.51 g/mol
LogP3.32
Rot. Bonds6

About N-[(Z)-3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 99935180) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is N-[(Z)-3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID99935180
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC NameN-[(Z)-3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc2[nH]cc(/C=C(\NC(=O)c3ccccc3)C(=O)N3CCCC[C@H]3CO)c2c1
InChIInChI=1S/C25H27N3O4/c1-32-20-10-11-22-21(14-20)18(15-26-22)13-23(27-24(30)17-7-3-2-4-8-17)25(31)28-12-6-5-9-19(28)16-29/h2-4,7-8,10-11,13-15,19,26,29H,5-6,9,12,16H2,1H3,(H,27,30)/b23-13-/t19-/m0/s1
InChIKeyQPHKLCOGKHTYLK-VFOSSOBBSA-N
XLogP3.32
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 87047775
N-[(E)-1-(5-methoxy-1H-indol-3-yl)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-en-2-yl]benzamide
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CID 87047723
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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 99935180) is N-[(Z)-3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc2[nH]cc(/C=C(\NC(=O)c3ccccc3)C(=O)N3CCCC[C@H]3CO)c2c1.
What is the InChIKey of N-[(Z)-3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is QPHKLCOGKHTYLK-VFOSSOBBSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-32-20-10-11-22-21(14-20)18(15-26-22)13-23(27-24(30)17-7-3-2-4-8-17)25(31)28-12-6-5-9-19(28)16-29/h2-4,7-8,10-11,13-15,19,26,29H,5-6,9,12,16H2,1H3,(H,27,30)/b23-13-/t19-/m0/s1.
What are the key properties of N-[(Z)-3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 433.51 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 99935180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).