N-(2-amino-2-oxoethyl)-4-[[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide

C21H26IN5O2 — CID 110983335

IUPACN-(2-amino-2-oxoethyl)-4-[[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)N1CCc2ccccc21.I
InChIInChI=1S/C21H25N5O2.HI/c1-2-23-21(26-12-11-16-5-3-4-6-18(16)26)25-13-15-7-9-17(10-8-15)20(28)24-14-19(22)27;/h3-10H,2,11-14H2,1H3,(H2,22,27)(H,23,25)(H,24,28);1H
InChIKeyFBZQGBRIZGGYLR-UHFFFAOYSA-N
MW507.38 g/mol
LogP2.05
Rot. Bonds6

About N-(2-amino-2-oxoethyl)-4-[[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide

N-(2-amino-2-oxoethyl)-4-[[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 110983335) has the molecular formula C21H26IN5O2 and a molecular weight of 507.38 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-[[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-4-[[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID110983335
Molecular FormulaC21H26IN5O2
Molecular Weight507.38 g/mol
Exact Mass507.11
IUPAC NameN-(2-amino-2-oxoethyl)-4-[[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)N1CCc2ccccc21.I
InChIInChI=1S/C21H25N5O2.HI/c1-2-23-21(26-12-11-16-5-3-4-6-18(16)26)25-13-15-7-9-17(10-8-15)20(28)24-14-19(22)27;/h3-10H,2,11-14H2,1H3,(H2,22,27)(H,23,25)(H,24,28);1H
InChIKeyFBZQGBRIZGGYLR-UHFFFAOYSA-N
XLogP2.05
TPSA99.82 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.38
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 110983328
N-ethyl-N'-[(4-sulfamoylphenyl)methyl]-2,3-dihydroindole-1-carboximidamide
CID 110984032
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111148842
4-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-ethylbenzamide
CID 110983330
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide
CID 110960632
ethyl 4-[N'-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111163949
methyl 1-[N'-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252338
N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]-2,3-dihydroindole-1-carboximidamide
CID 110983454
N-ethyl-N'-(furan-2-ylmethyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984233
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111135458
N'-(cyclopropylmethyl)-N-ethyl-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110985097
N-ethyl-N'-(1H-pyrazol-5-ylmethyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110985025

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide (CID 110983335) is N-(2-amino-2-oxoethyl)-4-[[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-[[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-4-[[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)N1CCc2ccccc21.I.
What is the InChIKey of N-(2-amino-2-oxoethyl)-4-[[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is FBZQGBRIZGGYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2.HI/c1-2-23-21(26-12-11-16-5-3-4-6-18(16)26)25-13-15-7-9-17(10-8-15)20(28)24-14-19(22)27;/h3-10H,2,11-14H2,1H3,(H2,22,27)(H,23,25)(H,24,28);1H.
What are the key properties of N-(2-amino-2-oxoethyl)-4-[[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
N-(2-amino-2-oxoethyl)-4-[[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 507.38 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-4-[[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 110983335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).