2-(4-carbamimidoylphenyl)-2,3-dihydro-1H-indole-6-carboximidamide

C16H17N5 — CID 90124150

IUPAC2-(4-carbamimidoylphenyl)-2,3-dihydro-1H-indole-6-carboximidamide
SMILES[H]/N=C(\N)c1ccc(C2Cc3ccc(/C(N)=N/[H])cc3N2)cc1
InChIInChI=1S/C16H17N5/c17-15(18)10-3-1-9(2-4-10)13-7-11-5-6-12(16(19)20)8-14(11)21-13/h1-6,8,13,21H,7H2,(H3,17,18)(H3,19,20)
InChIKeyWHTYTNXXOGWAOB-UHFFFAOYSA-N
MW279.35 g/mol
LogP1.96
Rot. Bonds3

About 2-(4-carbamimidoylphenyl)-2,3-dihydro-1H-indole-6-carboximidamide

2-(4-carbamimidoylphenyl)-2,3-dihydro-1H-indole-6-carboximidamide (PubChem CID 90124150) has the molecular formula C16H17N5 and a molecular weight of 279.35 g/mol. Its IUPAC name is 2-(4-carbamimidoylphenyl)-2,3-dihydro-1H-indole-6-carboximidamide.

Molecular Properties

Compound Name2-(4-carbamimidoylphenyl)-2,3-dihydro-1H-indole-6-carboximidamide
PubChem CID90124150
Molecular FormulaC16H17N5
Molecular Weight279.35 g/mol
Exact Mass279.15
IUPAC Name2-(4-carbamimidoylphenyl)-2,3-dihydro-1H-indole-6-carboximidamide
SMILES[H]/N=C(\N)c1ccc(C2Cc3ccc(/C(N)=N/[H])cc3N2)cc1
InChIInChI=1S/C16H17N5/c17-15(18)10-3-1-9(2-4-10)13-7-11-5-6-12(16(19)20)8-14(11)21-13/h1-6,8,13,21H,7H2,(H3,17,18)(H3,19,20)
InChIKeyWHTYTNXXOGWAOB-UHFFFAOYSA-N
XLogP1.96
TPSA111.77 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 51.96
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-(4-carbamimidoylphenyl)-2,3-dihydro-1H-indole-6-carboximidamide?
The IUPAC name of 2-(4-carbamimidoylphenyl)-2,3-dihydro-1H-indole-6-carboximidamide (CID 90124150) is 2-(4-carbamimidoylphenyl)-2,3-dihydro-1H-indole-6-carboximidamide.
What is the SMILES notation for 2-(4-carbamimidoylphenyl)-2,3-dihydro-1H-indole-6-carboximidamide?
The canonical SMILES for 2-(4-carbamimidoylphenyl)-2,3-dihydro-1H-indole-6-carboximidamide is [H]/N=C(\N)c1ccc(C2Cc3ccc(/C(N)=N/[H])cc3N2)cc1.
What is the InChIKey of 2-(4-carbamimidoylphenyl)-2,3-dihydro-1H-indole-6-carboximidamide?
The InChIKey is WHTYTNXXOGWAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5/c17-15(18)10-3-1-9(2-4-10)13-7-11-5-6-12(16(19)20)8-14(11)21-13/h1-6,8,13,21H,7H2,(H3,17,18)(H3,19,20).
What are the key properties of 2-(4-carbamimidoylphenyl)-2,3-dihydro-1H-indole-6-carboximidamide?
2-(4-carbamimidoylphenyl)-2,3-dihydro-1H-indole-6-carboximidamide has a molecular weight of 279.35 g/mol, XLogP of 1.96, 3 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamimidoylphenyl)-2,3-dihydro-1H-indole-6-carboximidamide is sourced from PubChem (CID 90124150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).