1-[3-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone

C24H28N4O — CID 144921377

IUPAC1-[3-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone
SMILES[H]/N=C/C(=C\N)c1ccc2c(c1)CCN2CC1CCN(C(=O)Cc2ccccc2)C1
InChIInChI=1S/C24H28N4O/c25-14-22(15-26)20-6-7-23-21(13-20)9-11-27(23)16-19-8-10-28(17-19)24(29)12-18-4-2-1-3-5-18/h1-7,13-15,19,25H,8-12,16-17,26H2/b22-15+,25-14+
InChIKeyCJTGPDLFWUFBDB-ZKBFFMGYSA-N
MW388.51 g/mol
LogP3.09
Rot. Bonds6

About 1-[3-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone

1-[3-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 144921377) has the molecular formula C24H28N4O and a molecular weight of 388.51 g/mol. Its IUPAC name is 1-[3-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[3-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone
PubChem CID144921377
Molecular FormulaC24H28N4O
Molecular Weight388.51 g/mol
Exact Mass388.23
IUPAC Name1-[3-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone
SMILES[H]/N=C/C(=C\N)c1ccc2c(c1)CCN2CC1CCN(C(=O)Cc2ccccc2)C1
InChIInChI=1S/C24H28N4O/c25-14-22(15-26)20-6-7-23-21(13-20)9-11-27(23)16-19-8-10-28(17-19)24(29)12-18-4-2-1-3-5-18/h1-7,13-15,19,25H,8-12,16-17,26H2/b22-15+,25-14+
InChIKeyCJTGPDLFWUFBDB-ZKBFFMGYSA-N
XLogP3.09
TPSA73.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.09
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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Related Compounds

(Z)-2-[1-[(1,5-dimethylpyrrolidin-3-yl)methyl]-2,3-dihydroindol-5-yl]-3-iminoprop-1-en-1-amine;3-phenylpropanal
CID 144921313
2-phenyl-1-[3-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]pyrrolidin-1-yl]ethanone
CID 91884584
2-[4-[[5-(1-amino-3-iminoprop-1-en-2-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 149260817
4-[[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]methyl]piperidine-1-carbaldehyde
CID 171500040
1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]benzimidazol-1-yl]methyl]azepan-1-yl]-3-phenylpropan-1-one
CID 145005747
1-[3-(2-bromoethyl)pyrrolidin-1-yl]-2-phenylethanone
CID 114801701
2-[benzyl(methyl)amino]-1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]ethanone
CID 86936566
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylethanone
CID 55168474
3-[[(3R)-1-[3-(2,3-dihydroindol-1-yl)propanoyl]pyrrolidin-3-yl]methyl]benzamide
CID 95709196
1-(3-aminopiperidin-1-yl)-2-phenylethanone;hydrochloride
CID 112756506
4-[2-[(3R)-3-ethylpyrrolidin-1-yl]-2-oxoethyl]benzoic acid
CID 129470742
(2R)-2-amino-1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 119861404

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[3-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone (CID 144921377) is 1-[3-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[3-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[3-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone is [H]/N=C/C(=C\N)c1ccc2c(c1)CCN2CC1CCN(C(=O)Cc2ccccc2)C1.
What is the InChIKey of 1-[3-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is CJTGPDLFWUFBDB-ZKBFFMGYSA-N. The full InChI is InChI=1S/C24H28N4O/c25-14-22(15-26)20-6-7-23-21(13-20)9-11-27(23)16-19-8-10-28(17-19)24(29)12-18-4-2-1-3-5-18/h1-7,13-15,19,25H,8-12,16-17,26H2/b22-15+,25-14+.
What are the key properties of 1-[3-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone?
1-[3-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 388.51 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 144921377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).