N-[2-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]butyl]-N-methylbenzamide;ethane

C26H36N4O — CID 144921388

IUPACN-[2-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]butyl]-N-methylbenzamide;ethane
SMILESCC.[H]/N=C/C(=C\N)c1ccc2c(c1)CCN2CC(CC)CN(C)C(=O)c1ccccc1
InChIInChI=1S/C24H30N4O.C2H6/c1-3-18(16-27(2)24(29)19-7-5-4-6-8-19)17-28-12-11-21-13-20(9-10-23(21)28)22(14-25)15-26;1-2/h4-10,13-15,18,25H,3,11-12,16-17,26H2,1-2H3;1-2H3/b22-15+,25-14+;
InChIKeyXPWQZVPFSMLUDK-AIOFORRKSA-N
MW420.60 g/mol
LogP4.82
Rot. Bonds8

About N-[2-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]butyl]-N-methylbenzamide;ethane

N-[2-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]butyl]-N-methylbenzamide;ethane (PubChem CID 144921388) has the molecular formula C26H36N4O and a molecular weight of 420.60 g/mol. Its IUPAC name is N-[2-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]butyl]-N-methylbenzamide;ethane.

Molecular Properties

Compound NameN-[2-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]butyl]-N-methylbenzamide;ethane
PubChem CID144921388
Molecular FormulaC26H36N4O
Molecular Weight420.60 g/mol
Exact Mass420.29
IUPAC NameN-[2-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]butyl]-N-methylbenzamide;ethane
SMILESCC.[H]/N=C/C(=C\N)c1ccc2c(c1)CCN2CC(CC)CN(C)C(=O)c1ccccc1
InChIInChI=1S/C24H30N4O.C2H6/c1-3-18(16-27(2)24(29)19-7-5-4-6-8-19)17-28-12-11-21-13-20(9-10-23(21)28)22(14-25)15-26;1-2/h4-10,13-15,18,25H,3,11-12,16-17,26H2,1-2H3;1-2H3/b22-15+,25-14+;
InChIKeyXPWQZVPFSMLUDK-AIOFORRKSA-N
XLogP4.82
TPSA73.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 54.82
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

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
(Z)-2-[1-[(1,5-dimethylpyrrolidin-3-yl)methyl]-2,3-dihydroindol-5-yl]-3-iminoprop-1-en-1-amine;3-phenylpropanal
CID 144921313
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
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
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
3-(5-acetyl-2,3-dihydroindol-1-yl)-2-methylpropanoic acid
CID 82316589
1-(2,4-dimethylpentyl)-2,3-dihydroindole-5-carboxylic acid
CID 114200376
(2S)-2-methyl-3-[methyl-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]propanoic acid
CID 125145565
1-[2-hydroxypropyl(methyl)carbamoyl]-2,3-dihydroindole-5-carboxylic acid
CID 62336981
N-(2-hydroxyethyl)-N-methyl-1-propanoyl-2,3-dihydroindole-5-carboxamide
CID 110895331
4-[[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]methyl]piperidine-1-carbaldehyde
CID 171500040
1-[methyl(pentan-3-yl)carbamoyl]-2,3-dihydroindole-5-carboxylic acid
CID 61201023

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]butyl]-N-methylbenzamide;ethane?
The IUPAC name of N-[2-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]butyl]-N-methylbenzamide;ethane (CID 144921388) is N-[2-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]butyl]-N-methylbenzamide;ethane.
What is the SMILES notation for N-[2-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]butyl]-N-methylbenzamide;ethane?
The canonical SMILES for N-[2-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]butyl]-N-methylbenzamide;ethane is CC.[H]/N=C/C(=C\N)c1ccc2c(c1)CCN2CC(CC)CN(C)C(=O)c1ccccc1.
What is the InChIKey of N-[2-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]butyl]-N-methylbenzamide;ethane?
The InChIKey is XPWQZVPFSMLUDK-AIOFORRKSA-N. The full InChI is InChI=1S/C24H30N4O.C2H6/c1-3-18(16-27(2)24(29)19-7-5-4-6-8-19)17-28-12-11-21-13-20(9-10-23(21)28)22(14-25)15-26;1-2/h4-10,13-15,18,25H,3,11-12,16-17,26H2,1-2H3;1-2H3/b22-15+,25-14+;.
What are the key properties of N-[2-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]butyl]-N-methylbenzamide;ethane?
N-[2-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]butyl]-N-methylbenzamide;ethane has a molecular weight of 420.60 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydroindol-1-yl]methyl]butyl]-N-methylbenzamide;ethane is sourced from PubChem (CID 144921388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).