2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1H-indole-5-carboximidamide

C20H17N5O — CID 5478779

IUPAC2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1H-indole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2[nH]c(/C=C/c3cc4cc(/C(N)=N/[H])ccc4o3)cc2c1
InChIInChI=1S/C20H17N5O/c21-19(22)11-1-5-17-13(7-11)9-15(25-17)3-4-16-10-14-8-12(20(23)24)2-6-18(14)26-16/h1-10,25H,(H3,21,22)(H3,23,24)/b4-3+
InChIKeyMUWJHBWAGRUKSC-ONEGZZNKSA-N
MW343.39 g/mol
LogP3.65
Rot. Bonds4

About 2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1H-indole-5-carboximidamide

2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1H-indole-5-carboximidamide (PubChem CID 5478779) has the molecular formula C20H17N5O and a molecular weight of 343.39 g/mol. Its IUPAC name is 2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1H-indole-5-carboximidamide.

Molecular Properties

Compound Name2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1H-indole-5-carboximidamide
PubChem CID5478779
Molecular FormulaC20H17N5O
Molecular Weight343.39 g/mol
Exact Mass343.14
IUPAC Name2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1H-indole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2[nH]c(/C=C/c3cc4cc(/C(N)=N/[H])ccc4o3)cc2c1
InChIInChI=1S/C20H17N5O/c21-19(22)11-1-5-17-13(7-11)9-15(25-17)3-4-16-10-14-8-12(20(23)24)2-6-18(14)26-16/h1-10,25H,(H3,21,22)(H3,23,24)/b4-3+
InChIKeyMUWJHBWAGRUKSC-ONEGZZNKSA-N
XLogP3.65
TPSA128.67 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 53.65
H-Bond Donors ≤ 55
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 2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1H-indole-5-carboximidamide?
The IUPAC name of 2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1H-indole-5-carboximidamide (CID 5478779) is 2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1H-indole-5-carboximidamide.
What is the SMILES notation for 2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1H-indole-5-carboximidamide?
The canonical SMILES for 2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1H-indole-5-carboximidamide is [H]/N=C(\N)c1ccc2[nH]c(/C=C/c3cc4cc(/C(N)=N/[H])ccc4o3)cc2c1.
What is the InChIKey of 2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1H-indole-5-carboximidamide?
The InChIKey is MUWJHBWAGRUKSC-ONEGZZNKSA-N. The full InChI is InChI=1S/C20H17N5O/c21-19(22)11-1-5-17-13(7-11)9-15(25-17)3-4-16-10-14-8-12(20(23)24)2-6-18(14)26-16/h1-10,25H,(H3,21,22)(H3,23,24)/b4-3+.
What are the key properties of 2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1H-indole-5-carboximidamide?
2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1H-indole-5-carboximidamide has a molecular weight of 343.39 g/mol, XLogP of 3.65, 4 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1H-indole-5-carboximidamide is sourced from PubChem (CID 5478779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).