N'-[1-(oxan-4-yl)-2,3-dihydroindol-6-yl]thiophene-2-carboximidamide

C18H21N3OS — CID 56949934

IUPACN'-[1-(oxan-4-yl)-2,3-dihydroindol-6-yl]thiophene-2-carboximidamide
SMILESN/C(=N\c1ccc2c(c1)N(C1CCOCC1)CC2)c1cccs1
InChIInChI=1S/C18H21N3OS/c19-18(17-2-1-11-23-17)20-14-4-3-13-5-8-21(16(13)12-14)15-6-9-22-10-7-15/h1-4,11-12,15H,5-10H2,(H2,19,20)
InChIKeyALFFEMXVJSGMTD-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.33
Rot. Bonds3

About N'-[1-(oxan-4-yl)-2,3-dihydroindol-6-yl]thiophene-2-carboximidamide

N'-[1-(oxan-4-yl)-2,3-dihydroindol-6-yl]thiophene-2-carboximidamide (PubChem CID 56949934) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is N'-[1-(oxan-4-yl)-2,3-dihydroindol-6-yl]thiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-[1-(oxan-4-yl)-2,3-dihydroindol-6-yl]thiophene-2-carboximidamide
PubChem CID56949934
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC NameN'-[1-(oxan-4-yl)-2,3-dihydroindol-6-yl]thiophene-2-carboximidamide
SMILESN/C(=N\c1ccc2c(c1)N(C1CCOCC1)CC2)c1cccs1
InChIInChI=1S/C18H21N3OS/c19-18(17-2-1-11-23-17)20-14-4-3-13-5-8-21(16(13)12-14)15-6-9-22-10-7-15/h1-4,11-12,15H,5-10H2,(H2,19,20)
InChIKeyALFFEMXVJSGMTD-UHFFFAOYSA-N
XLogP3.33
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'-[1-(oxan-4-yl)-2,3-dihydroindol-6-yl]thiophene-2-carboximidamide?
The IUPAC name of N'-[1-(oxan-4-yl)-2,3-dihydroindol-6-yl]thiophene-2-carboximidamide (CID 56949934) is N'-[1-(oxan-4-yl)-2,3-dihydroindol-6-yl]thiophene-2-carboximidamide.
What is the SMILES notation for N'-[1-(oxan-4-yl)-2,3-dihydroindol-6-yl]thiophene-2-carboximidamide?
The canonical SMILES for N'-[1-(oxan-4-yl)-2,3-dihydroindol-6-yl]thiophene-2-carboximidamide is N/C(=N\c1ccc2c(c1)N(C1CCOCC1)CC2)c1cccs1.
What is the InChIKey of N'-[1-(oxan-4-yl)-2,3-dihydroindol-6-yl]thiophene-2-carboximidamide?
The InChIKey is ALFFEMXVJSGMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c19-18(17-2-1-11-23-17)20-14-4-3-13-5-8-21(16(13)12-14)15-6-9-22-10-7-15/h1-4,11-12,15H,5-10H2,(H2,19,20).
What are the key properties of N'-[1-(oxan-4-yl)-2,3-dihydroindol-6-yl]thiophene-2-carboximidamide?
N'-[1-(oxan-4-yl)-2,3-dihydroindol-6-yl]thiophene-2-carboximidamide has a molecular weight of 327.45 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(oxan-4-yl)-2,3-dihydroindol-6-yl]thiophene-2-carboximidamide is sourced from PubChem (CID 56949934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).