2-(4-carbamimidoyl-2-methylphenyl)-1H-indole-5-carboximidamide

C17H17N5 — CID 53320554

IUPAC2-(4-carbamimidoyl-2-methylphenyl)-1H-indole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2cc3cc(/C(N)=N/[H])ccc3[nH]2)c(C)c1
InChIInChI=1S/C17H17N5/c1-9-6-10(16(18)19)2-4-13(9)15-8-12-7-11(17(20)21)3-5-14(12)22-15/h2-8,22H,1H3,(H3,18,19)(H3,20,21)
InChIKeyWMNOADXUDNUMIO-UHFFFAOYSA-N
MW291.36 g/mol
LogP2.71
Rot. Bonds3

About 2-(4-carbamimidoyl-2-methylphenyl)-1H-indole-5-carboximidamide

2-(4-carbamimidoyl-2-methylphenyl)-1H-indole-5-carboximidamide (PubChem CID 53320554) has the molecular formula C17H17N5 and a molecular weight of 291.36 g/mol. Its IUPAC name is 2-(4-carbamimidoyl-2-methylphenyl)-1H-indole-5-carboximidamide.

Molecular Properties

Compound Name2-(4-carbamimidoyl-2-methylphenyl)-1H-indole-5-carboximidamide
PubChem CID53320554
Molecular FormulaC17H17N5
Molecular Weight291.36 g/mol
Exact Mass291.15
IUPAC Name2-(4-carbamimidoyl-2-methylphenyl)-1H-indole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2cc3cc(/C(N)=N/[H])ccc3[nH]2)c(C)c1
InChIInChI=1S/C17H17N5/c1-9-6-10(16(18)19)2-4-13(9)15-8-12-7-11(17(20)21)3-5-14(12)22-15/h2-8,22H,1H3,(H3,18,19)(H3,20,21)
InChIKeyWMNOADXUDNUMIO-UHFFFAOYSA-N
XLogP2.71
TPSA115.53 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 52.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 102

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-(4-carbamimidoyl-2-methylphenyl)-1H-indole-5-carboximidamide?
The IUPAC name of 2-(4-carbamimidoyl-2-methylphenyl)-1H-indole-5-carboximidamide (CID 53320554) is 2-(4-carbamimidoyl-2-methylphenyl)-1H-indole-5-carboximidamide.
What is the SMILES notation for 2-(4-carbamimidoyl-2-methylphenyl)-1H-indole-5-carboximidamide?
The canonical SMILES for 2-(4-carbamimidoyl-2-methylphenyl)-1H-indole-5-carboximidamide is [H]/N=C(\N)c1ccc(-c2cc3cc(/C(N)=N/[H])ccc3[nH]2)c(C)c1.
What is the InChIKey of 2-(4-carbamimidoyl-2-methylphenyl)-1H-indole-5-carboximidamide?
The InChIKey is WMNOADXUDNUMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5/c1-9-6-10(16(18)19)2-4-13(9)15-8-12-7-11(17(20)21)3-5-14(12)22-15/h2-8,22H,1H3,(H3,18,19)(H3,20,21).
What are the key properties of 2-(4-carbamimidoyl-2-methylphenyl)-1H-indole-5-carboximidamide?
2-(4-carbamimidoyl-2-methylphenyl)-1H-indole-5-carboximidamide has a molecular weight of 291.36 g/mol, XLogP of 2.71, 3 rotatable bonds, 5 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamimidoyl-2-methylphenyl)-1H-indole-5-carboximidamide is sourced from PubChem (CID 53320554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).