1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]piperidin-1-yl]-2-cyclohexylethanone

C25H36N4O — CID 144921395

IUPAC1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]piperidin-1-yl]-2-cyclohexylethanone
SMILES[H]/N=C/C(=C\N)c1ccc2c(c1)CCN2CC1CCN(C(=O)CC2CCCCC2)CC1
InChIInChI=1S/C25H36N4O/c26-16-23(17-27)21-6-7-24-22(15-21)10-13-29(24)18-20-8-11-28(12-9-20)25(30)14-19-4-2-1-3-5-19/h6-7,15-17,19-20,26H,1-5,8-14,18,27H2/b23-17+,26-16+
InChIKeyQVKCZVWPFBQFBP-BKWKKYTESA-N
MW408.59 g/mol
LogP4.21
Rot. Bonds6

About 1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]piperidin-1-yl]-2-cyclohexylethanone

1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]piperidin-1-yl]-2-cyclohexylethanone (PubChem CID 144921395) has the molecular formula C25H36N4O and a molecular weight of 408.59 g/mol. Its IUPAC name is 1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]piperidin-1-yl]-2-cyclohexylethanone.

Molecular Properties

Compound Name1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]piperidin-1-yl]-2-cyclohexylethanone
PubChem CID144921395
Molecular FormulaC25H36N4O
Molecular Weight408.59 g/mol
Exact Mass408.29
IUPAC Name1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]piperidin-1-yl]-2-cyclohexylethanone
SMILES[H]/N=C/C(=C\N)c1ccc2c(c1)CCN2CC1CCN(C(=O)CC2CCCCC2)CC1
InChIInChI=1S/C25H36N4O/c26-16-23(17-27)21-6-7-24-22(15-21)10-13-29(24)18-20-8-11-28(12-9-20)25(30)14-19-4-2-1-3-5-19/h6-7,15-17,19-20,26H,1-5,8-14,18,27H2/b23-17+,26-16+
InChIKeyQVKCZVWPFBQFBP-BKWKKYTESA-N
XLogP4.21
TPSA73.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]piperidin-1-yl]-2-cyclohexylethanone?
The IUPAC name of 1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]piperidin-1-yl]-2-cyclohexylethanone (CID 144921395) is 1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]piperidin-1-yl]-2-cyclohexylethanone.
What is the SMILES notation for 1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]piperidin-1-yl]-2-cyclohexylethanone?
The canonical SMILES for 1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]piperidin-1-yl]-2-cyclohexylethanone is [H]/N=C/C(=C\N)c1ccc2c(c1)CCN2CC1CCN(C(=O)CC2CCCCC2)CC1.
What is the InChIKey of 1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]piperidin-1-yl]-2-cyclohexylethanone?
The InChIKey is QVKCZVWPFBQFBP-BKWKKYTESA-N. The full InChI is InChI=1S/C25H36N4O/c26-16-23(17-27)21-6-7-24-22(15-21)10-13-29(24)18-20-8-11-28(12-9-20)25(30)14-19-4-2-1-3-5-19/h6-7,15-17,19-20,26H,1-5,8-14,18,27H2/b23-17+,26-16+.
What are the key properties of 1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]piperidin-1-yl]-2-cyclohexylethanone?
1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]piperidin-1-yl]-2-cyclohexylethanone has a molecular weight of 408.59 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]piperidin-1-yl]-2-cyclohexylethanone is sourced from PubChem (CID 144921395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).