N'-[(1E)-2-chloro-3-(1H-indol-3-yl)buta-1,3-dienyl]ethanimidamide

C14H14ClN3 — CID 134556390

IUPACN'-[(1E)-2-chloro-3-(1H-indol-3-yl)buta-1,3-dienyl]ethanimidamide
SMILESC=C(/C(Cl)=C\N=C(/C)N)c1c[nH]c2ccccc12
InChIInChI=1S/C14H14ClN3/c1-9(13(15)8-17-10(2)16)12-7-18-14-6-4-3-5-11(12)14/h3-8,18H,1H2,2H3,(H2,16,17)/b13-8+
InChIKeyMXVFAAAQZYYNQL-MDWZMJQESA-N
MW259.74 g/mol
LogP3.64
Rot. Bonds3

About N'-[(1E)-2-chloro-3-(1H-indol-3-yl)buta-1,3-dienyl]ethanimidamide

N'-[(1E)-2-chloro-3-(1H-indol-3-yl)buta-1,3-dienyl]ethanimidamide (PubChem CID 134556390) has the molecular formula C14H14ClN3 and a molecular weight of 259.74 g/mol. Its IUPAC name is N'-[(1E)-2-chloro-3-(1H-indol-3-yl)buta-1,3-dienyl]ethanimidamide.

Molecular Properties

Compound NameN'-[(1E)-2-chloro-3-(1H-indol-3-yl)buta-1,3-dienyl]ethanimidamide
PubChem CID134556390
Molecular FormulaC14H14ClN3
Molecular Weight259.74 g/mol
Exact Mass259.09
IUPAC NameN'-[(1E)-2-chloro-3-(1H-indol-3-yl)buta-1,3-dienyl]ethanimidamide
SMILESC=C(/C(Cl)=C\N=C(/C)N)c1c[nH]c2ccccc12
InChIInChI=1S/C14H14ClN3/c1-9(13(15)8-17-10(2)16)12-7-18-14-6-4-3-5-11(12)14/h3-8,18H,1H2,2H3,(H2,16,17)/b13-8+
InChIKeyMXVFAAAQZYYNQL-MDWZMJQESA-N
XLogP3.64
TPSA54.17 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.74
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-(1H-indol-3-yl)-N-prop-1-en-2-ylprop-2-en-1-imine
CID 137083857
methyl 2-(1H-indol-3-yl)prop-2-enoate
CID 116843224
1H-indole-3-carbonyl chloride;hydrochloride
CID 87937583
(3E)-N-hydroxy-1H-indole-3-carboximidoyl chloride
CID 135474608
ethane;1-(1H-indol-3-yl)propane-1,2-dione
CID 90885148
(E)-1,3-bis(1H-indol-3-yl)-N-methylbut-2-en-1-imine
CID 142337439
3-(3-methylbut-1-en-2-yl)-1H-indole
CID 130016048
1-(1H-indol-3-yl)prop-2-en-1-one
CID 15122794
(E)-3-(1H-indol-3-yl)but-2-en-1-amine
CID 75355351
(2E)-2-[(ethylideneamino)methylidene]-1-(1H-indol-3-yl)but-3-en-1-one
CID 146232196
(2E,4E)-5-(1H-indol-3-yl)hexa-2,4-dienoic acid
CID 116822539
N-[(2E)-4-aminopenta-2,4-dien-2-yl]-4-oxo-1H-quinoline-3-carboxamide;ethane
CID 143161684

Frequently Asked Questions

What is the IUPAC name of N'-[(1E)-2-chloro-3-(1H-indol-3-yl)buta-1,3-dienyl]ethanimidamide?
The IUPAC name of N'-[(1E)-2-chloro-3-(1H-indol-3-yl)buta-1,3-dienyl]ethanimidamide (CID 134556390) is N'-[(1E)-2-chloro-3-(1H-indol-3-yl)buta-1,3-dienyl]ethanimidamide.
What is the SMILES notation for N'-[(1E)-2-chloro-3-(1H-indol-3-yl)buta-1,3-dienyl]ethanimidamide?
The canonical SMILES for N'-[(1E)-2-chloro-3-(1H-indol-3-yl)buta-1,3-dienyl]ethanimidamide is C=C(/C(Cl)=C\N=C(/C)N)c1c[nH]c2ccccc12.
What is the InChIKey of N'-[(1E)-2-chloro-3-(1H-indol-3-yl)buta-1,3-dienyl]ethanimidamide?
The InChIKey is MXVFAAAQZYYNQL-MDWZMJQESA-N. The full InChI is InChI=1S/C14H14ClN3/c1-9(13(15)8-17-10(2)16)12-7-18-14-6-4-3-5-11(12)14/h3-8,18H,1H2,2H3,(H2,16,17)/b13-8+.
What are the key properties of N'-[(1E)-2-chloro-3-(1H-indol-3-yl)buta-1,3-dienyl]ethanimidamide?
N'-[(1E)-2-chloro-3-(1H-indol-3-yl)buta-1,3-dienyl]ethanimidamide has a molecular weight of 259.74 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1E)-2-chloro-3-(1H-indol-3-yl)buta-1,3-dienyl]ethanimidamide is sourced from PubChem (CID 134556390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).