2-[5-(4-carbamimidoyl-1H-benzimidazol-2-yl)-1H-pyrrol-2-yl]-1H-benzimidazole-4-carboximidamide

C20H17N9 — CID 57107568

IUPAC2-[5-(4-carbamimidoyl-1H-benzimidazol-2-yl)-1H-pyrrol-2-yl]-1H-benzimidazole-4-carboximidamide
SMILES[H]/N=C(\N)c1cccc2[nH]c(-c3ccc(-c4nc5c(/C(N)=N/[H])cccc5[nH]4)[nH]3)nc12
InChIInChI=1S/C20H17N9/c21-17(22)9-3-1-5-11-15(9)28-19(26-11)13-7-8-14(25-13)20-27-12-6-2-4-10(18(23)24)16(12)29-20/h1-8,25H,(H3,21,22)(H3,23,24)(H,26,28)(H,27,29)
InChIKeyQHTIMAQEGJRBKI-UHFFFAOYSA-N
MW383.42 g/mol
LogP2.67
Rot. Bonds4

About 2-[5-(4-carbamimidoyl-1H-benzimidazol-2-yl)-1H-pyrrol-2-yl]-1H-benzimidazole-4-carboximidamide

2-[5-(4-carbamimidoyl-1H-benzimidazol-2-yl)-1H-pyrrol-2-yl]-1H-benzimidazole-4-carboximidamide (PubChem CID 57107568) has the molecular formula C20H17N9 and a molecular weight of 383.42 g/mol. Its IUPAC name is 2-[5-(4-carbamimidoyl-1H-benzimidazol-2-yl)-1H-pyrrol-2-yl]-1H-benzimidazole-4-carboximidamide.

Molecular Properties

Compound Name2-[5-(4-carbamimidoyl-1H-benzimidazol-2-yl)-1H-pyrrol-2-yl]-1H-benzimidazole-4-carboximidamide
PubChem CID57107568
Molecular FormulaC20H17N9
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name2-[5-(4-carbamimidoyl-1H-benzimidazol-2-yl)-1H-pyrrol-2-yl]-1H-benzimidazole-4-carboximidamide
SMILES[H]/N=C(\N)c1cccc2[nH]c(-c3ccc(-c4nc5c(/C(N)=N/[H])cccc5[nH]4)[nH]3)nc12
InChIInChI=1S/C20H17N9/c21-17(22)9-3-1-5-11-15(9)28-19(26-11)13-7-8-14(25-13)20-27-12-6-2-4-10(18(23)24)16(12)29-20/h1-8,25H,(H3,21,22)(H3,23,24)(H,26,28)(H,27,29)
InChIKeyQHTIMAQEGJRBKI-UHFFFAOYSA-N
XLogP2.67
TPSA172.89 Ų
H-Bond Donors7
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.42
LogP ≤ 52.67
H-Bond Donors ≤ 57
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 2-[5-(4-carbamimidoyl-1H-benzimidazol-2-yl)-1H-pyrrol-2-yl]-1H-benzimidazole-4-carboximidamide?
The IUPAC name of 2-[5-(4-carbamimidoyl-1H-benzimidazol-2-yl)-1H-pyrrol-2-yl]-1H-benzimidazole-4-carboximidamide (CID 57107568) is 2-[5-(4-carbamimidoyl-1H-benzimidazol-2-yl)-1H-pyrrol-2-yl]-1H-benzimidazole-4-carboximidamide.
What is the SMILES notation for 2-[5-(4-carbamimidoyl-1H-benzimidazol-2-yl)-1H-pyrrol-2-yl]-1H-benzimidazole-4-carboximidamide?
The canonical SMILES for 2-[5-(4-carbamimidoyl-1H-benzimidazol-2-yl)-1H-pyrrol-2-yl]-1H-benzimidazole-4-carboximidamide is [H]/N=C(\N)c1cccc2[nH]c(-c3ccc(-c4nc5c(/C(N)=N/[H])cccc5[nH]4)[nH]3)nc12.
What is the InChIKey of 2-[5-(4-carbamimidoyl-1H-benzimidazol-2-yl)-1H-pyrrol-2-yl]-1H-benzimidazole-4-carboximidamide?
The InChIKey is QHTIMAQEGJRBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N9/c21-17(22)9-3-1-5-11-15(9)28-19(26-11)13-7-8-14(25-13)20-27-12-6-2-4-10(18(23)24)16(12)29-20/h1-8,25H,(H3,21,22)(H3,23,24)(H,26,28)(H,27,29).
What are the key properties of 2-[5-(4-carbamimidoyl-1H-benzimidazol-2-yl)-1H-pyrrol-2-yl]-1H-benzimidazole-4-carboximidamide?
2-[5-(4-carbamimidoyl-1H-benzimidazol-2-yl)-1H-pyrrol-2-yl]-1H-benzimidazole-4-carboximidamide has a molecular weight of 383.42 g/mol, XLogP of 2.67, 4 rotatable bonds, 7 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-carbamimidoyl-1H-benzimidazol-2-yl)-1H-pyrrol-2-yl]-1H-benzimidazole-4-carboximidamide is sourced from PubChem (CID 57107568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).