(Z)-2-[1-[(1,5-dimethylpyrrolidin-3-yl)methyl]-2,3-dihydroindol-5-yl]-3-iminoprop-1-en-1-amine;3-phenylpropanal

C27H36N4O — CID 144921313

IUPAC(Z)-2-[1-[(1,5-dimethylpyrrolidin-3-yl)methyl]-2,3-dihydroindol-5-yl]-3-iminoprop-1-en-1-amine;3-phenylpropanal
SMILESO=CCCc1ccccc1.[H]/N=C/C(=C\N)c1ccc2c(c1)CCN2CC1CC(C)N(C)C1
InChIInChI=1S/C18H26N4.C9H10O/c1-13-7-14(11-21(13)2)12-22-6-5-16-8-15(3-4-18(16)22)17(9-19)10-20;10-8-4-7-9-5-2-1-3-6-9/h3-4,8-10,13-14,19H,5-7,11-12,20H2,1-2H3;1-3,5-6,8H,4,7H2/b17-10+,19-9+;
InChIKeyBTYUVZFSRADFIT-RSXNUKMNSA-N
MW432.61 g/mol
LogP4.16
Rot. Bonds7

About (Z)-2-[1-[(1,5-dimethylpyrrolidin-3-yl)methyl]-2,3-dihydroindol-5-yl]-3-iminoprop-1-en-1-amine;3-phenylpropanal

(Z)-2-[1-[(1,5-dimethylpyrrolidin-3-yl)methyl]-2,3-dihydroindol-5-yl]-3-iminoprop-1-en-1-amine;3-phenylpropanal (PubChem CID 144921313) has the molecular formula C27H36N4O and a molecular weight of 432.61 g/mol. Its IUPAC name is (Z)-2-[1-[(1,5-dimethylpyrrolidin-3-yl)methyl]-2,3-dihydroindol-5-yl]-3-iminoprop-1-en-1-amine;3-phenylpropanal.

Molecular Properties

Compound Name(Z)-2-[1-[(1,5-dimethylpyrrolidin-3-yl)methyl]-2,3-dihydroindol-5-yl]-3-iminoprop-1-en-1-amine;3-phenylpropanal
PubChem CID144921313
Molecular FormulaC27H36N4O
Molecular Weight432.61 g/mol
Exact Mass432.29
IUPAC Name(Z)-2-[1-[(1,5-dimethylpyrrolidin-3-yl)methyl]-2,3-dihydroindol-5-yl]-3-iminoprop-1-en-1-amine;3-phenylpropanal
SMILESO=CCCc1ccccc1.[H]/N=C/C(=C\N)c1ccc2c(c1)CCN2CC1CC(C)N(C)C1
InChIInChI=1S/C18H26N4.C9H10O/c1-13-7-14(11-21(13)2)12-22-6-5-16-8-15(3-4-18(16)22)17(9-19)10-20;10-8-4-7-9-5-2-1-3-6-9/h3-4,8-10,13-14,19H,5-7,11-12,20H2,1-2H3;1-3,5-6,8H,4,7H2/b17-10+,19-9+;
InChIKeyBTYUVZFSRADFIT-RSXNUKMNSA-N
XLogP4.16
TPSA73.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]-2-methylpyrrolidin-1-yl]-2-cyclohexylethanone
CID 144921412
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
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
N-[2-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]butyl]-N-methylbenzamide;ethane
CID 144921388
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
benzyl 4-[[5-(1,3-diiminopropan-2-yl)-2,3-dihydroindol-1-yl]methyl]piperidine-1-carboxylate
CID 123635183
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-(1-benzyl-2,3-dihydroindol-5-yl)-2-hydroxyethanone
CID 58460267
[(Z)-3-amino-2-[1-[[5-methyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]benzimidazol-5-yl]prop-2-enylidene]azanium
CID 145005760
4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[3-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]-1-methylpyrazole-5-carboximidoyl]aniline
CID 144694687
(2S)-2-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]butanoic acid
CID 124623164

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[1-[(1,5-dimethylpyrrolidin-3-yl)methyl]-2,3-dihydroindol-5-yl]-3-iminoprop-1-en-1-amine;3-phenylpropanal?
The IUPAC name of (Z)-2-[1-[(1,5-dimethylpyrrolidin-3-yl)methyl]-2,3-dihydroindol-5-yl]-3-iminoprop-1-en-1-amine;3-phenylpropanal (CID 144921313) is (Z)-2-[1-[(1,5-dimethylpyrrolidin-3-yl)methyl]-2,3-dihydroindol-5-yl]-3-iminoprop-1-en-1-amine;3-phenylpropanal.
What is the SMILES notation for (Z)-2-[1-[(1,5-dimethylpyrrolidin-3-yl)methyl]-2,3-dihydroindol-5-yl]-3-iminoprop-1-en-1-amine;3-phenylpropanal?
The canonical SMILES for (Z)-2-[1-[(1,5-dimethylpyrrolidin-3-yl)methyl]-2,3-dihydroindol-5-yl]-3-iminoprop-1-en-1-amine;3-phenylpropanal is O=CCCc1ccccc1.[H]/N=C/C(=C\N)c1ccc2c(c1)CCN2CC1CC(C)N(C)C1.
What is the InChIKey of (Z)-2-[1-[(1,5-dimethylpyrrolidin-3-yl)methyl]-2,3-dihydroindol-5-yl]-3-iminoprop-1-en-1-amine;3-phenylpropanal?
The InChIKey is BTYUVZFSRADFIT-RSXNUKMNSA-N. The full InChI is InChI=1S/C18H26N4.C9H10O/c1-13-7-14(11-21(13)2)12-22-6-5-16-8-15(3-4-18(16)22)17(9-19)10-20;10-8-4-7-9-5-2-1-3-6-9/h3-4,8-10,13-14,19H,5-7,11-12,20H2,1-2H3;1-3,5-6,8H,4,7H2/b17-10+,19-9+;.
What are the key properties of (Z)-2-[1-[(1,5-dimethylpyrrolidin-3-yl)methyl]-2,3-dihydroindol-5-yl]-3-iminoprop-1-en-1-amine;3-phenylpropanal?
(Z)-2-[1-[(1,5-dimethylpyrrolidin-3-yl)methyl]-2,3-dihydroindol-5-yl]-3-iminoprop-1-en-1-amine;3-phenylpropanal has a molecular weight of 432.61 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[1-[(1,5-dimethylpyrrolidin-3-yl)methyl]-2,3-dihydroindol-5-yl]-3-iminoprop-1-en-1-amine;3-phenylpropanal is sourced from PubChem (CID 144921313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).