N'-[3-[4-(ethylamino)cyclohexen-1-yl]-1H-indol-5-yl]thiophene-2-carboximidamide;hydrochloride

C21H25ClN4S — CID 57385042

IUPACN'-[3-[4-(ethylamino)cyclohexen-1-yl]-1H-indol-5-yl]thiophene-2-carboximidamide;hydrochloride
SMILESCCNC1CC=C(c2c[nH]c3ccc(/N=C(\N)c4cccs4)cc23)CC1.Cl
InChIInChI=1S/C21H24N4S.ClH/c1-2-23-15-7-5-14(6-8-15)18-13-24-19-10-9-16(12-17(18)19)25-21(22)20-4-3-11-26-20;/h3-5,9-13,15,23-24H,2,6-8H2,1H3,(H2,22,25);1H
InChIKeyUTTUELHWYPRNHJ-UHFFFAOYSA-N
MW400.98 g/mol
LogP5.23
Rot. Bonds5

About N'-[3-[4-(ethylamino)cyclohexen-1-yl]-1H-indol-5-yl]thiophene-2-carboximidamide;hydrochloride

N'-[3-[4-(ethylamino)cyclohexen-1-yl]-1H-indol-5-yl]thiophene-2-carboximidamide;hydrochloride (PubChem CID 57385042) has the molecular formula C21H25ClN4S and a molecular weight of 400.98 g/mol. Its IUPAC name is N'-[3-[4-(ethylamino)cyclohexen-1-yl]-1H-indol-5-yl]thiophene-2-carboximidamide;hydrochloride.

Molecular Properties

Compound NameN'-[3-[4-(ethylamino)cyclohexen-1-yl]-1H-indol-5-yl]thiophene-2-carboximidamide;hydrochloride
PubChem CID57385042
Molecular FormulaC21H25ClN4S
Molecular Weight400.98 g/mol
Exact Mass400.15
IUPAC NameN'-[3-[4-(ethylamino)cyclohexen-1-yl]-1H-indol-5-yl]thiophene-2-carboximidamide;hydrochloride
SMILESCCNC1CC=C(c2c[nH]c3ccc(/N=C(\N)c4cccs4)cc23)CC1.Cl
InChIInChI=1S/C21H24N4S.ClH/c1-2-23-15-7-5-14(6-8-15)18-13-24-19-10-9-16(12-17(18)19)25-21(22)20-4-3-11-26-20;/h3-5,9-13,15,23-24H,2,6-8H2,1H3,(H2,22,25);1H
InChIKeyUTTUELHWYPRNHJ-UHFFFAOYSA-N
XLogP5.23
TPSA66.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.98
LogP ≤ 55.23
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'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[4-(ethylamino)cyclohexen-1-yl]-1H-indol-5-yl]thiophene-2-carboximidamide;hydrochloride?
The IUPAC name of N'-[3-[4-(ethylamino)cyclohexen-1-yl]-1H-indol-5-yl]thiophene-2-carboximidamide;hydrochloride (CID 57385042) is N'-[3-[4-(ethylamino)cyclohexen-1-yl]-1H-indol-5-yl]thiophene-2-carboximidamide;hydrochloride.
What is the SMILES notation for N'-[3-[4-(ethylamino)cyclohexen-1-yl]-1H-indol-5-yl]thiophene-2-carboximidamide;hydrochloride?
The canonical SMILES for N'-[3-[4-(ethylamino)cyclohexen-1-yl]-1H-indol-5-yl]thiophene-2-carboximidamide;hydrochloride is CCNC1CC=C(c2c[nH]c3ccc(/N=C(\N)c4cccs4)cc23)CC1.Cl.
What is the InChIKey of N'-[3-[4-(ethylamino)cyclohexen-1-yl]-1H-indol-5-yl]thiophene-2-carboximidamide;hydrochloride?
The InChIKey is UTTUELHWYPRNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4S.ClH/c1-2-23-15-7-5-14(6-8-15)18-13-24-19-10-9-16(12-17(18)19)25-21(22)20-4-3-11-26-20;/h3-5,9-13,15,23-24H,2,6-8H2,1H3,(H2,22,25);1H.
What are the key properties of N'-[3-[4-(ethylamino)cyclohexen-1-yl]-1H-indol-5-yl]thiophene-2-carboximidamide;hydrochloride?
N'-[3-[4-(ethylamino)cyclohexen-1-yl]-1H-indol-5-yl]thiophene-2-carboximidamide;hydrochloride has a molecular weight of 400.98 g/mol, XLogP of 5.23, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[4-(ethylamino)cyclohexen-1-yl]-1H-indol-5-yl]thiophene-2-carboximidamide;hydrochloride is sourced from PubChem (CID 57385042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).