5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]-1-benzofuran-2-carboximidamide

C21H19N5O — CID 89496042

IUPAC5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]-1-benzofuran-2-carboximidamide
SMILES[H]/N=C(\N)c1cc2cc(-c3cc4ccc(C5=NCCCN5)cc4[nH]3)ccc2o1
InChIInChI=1S/C21H19N5O/c22-20(23)19-11-15-8-12(4-5-18(15)27-19)16-9-13-2-3-14(10-17(13)26-16)21-24-6-1-7-25-21/h2-5,8-11,26H,1,6-7H2,(H3,22,23)(H,24,25)
InChIKeyMVNIIVVTRZPHSA-UHFFFAOYSA-N
MW357.42 g/mol
LogP3.61
Rot. Bonds3

About 5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]-1-benzofuran-2-carboximidamide

5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]-1-benzofuran-2-carboximidamide (PubChem CID 89496042) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]-1-benzofuran-2-carboximidamide.

Molecular Properties

Compound Name5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]-1-benzofuran-2-carboximidamide
PubChem CID89496042
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]-1-benzofuran-2-carboximidamide
SMILES[H]/N=C(\N)c1cc2cc(-c3cc4ccc(C5=NCCCN5)cc4[nH]3)ccc2o1
InChIInChI=1S/C21H19N5O/c22-20(23)19-11-15-8-12(4-5-18(15)27-19)16-9-13-2-3-14(10-17(13)26-16)21-24-6-1-7-25-21/h2-5,8-11,26H,1,6-7H2,(H3,22,23)(H,24,25)
InChIKeyMVNIIVVTRZPHSA-UHFFFAOYSA-N
XLogP3.61
TPSA103.19 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.61
H-Bond Donors ≤ 54
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 5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]-1-benzofuran-2-carboximidamide?
The IUPAC name of 5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]-1-benzofuran-2-carboximidamide (CID 89496042) is 5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]-1-benzofuran-2-carboximidamide.
What is the SMILES notation for 5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]-1-benzofuran-2-carboximidamide?
The canonical SMILES for 5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]-1-benzofuran-2-carboximidamide is [H]/N=C(\N)c1cc2cc(-c3cc4ccc(C5=NCCCN5)cc4[nH]3)ccc2o1.
What is the InChIKey of 5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]-1-benzofuran-2-carboximidamide?
The InChIKey is MVNIIVVTRZPHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c22-20(23)19-11-15-8-12(4-5-18(15)27-19)16-9-13-2-3-14(10-17(13)26-16)21-24-6-1-7-25-21/h2-5,8-11,26H,1,6-7H2,(H3,22,23)(H,24,25).
What are the key properties of 5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]-1-benzofuran-2-carboximidamide?
5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]-1-benzofuran-2-carboximidamide has a molecular weight of 357.42 g/mol, XLogP of 3.61, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]-1-benzofuran-2-carboximidamide is sourced from PubChem (CID 89496042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).