3-(1H-indol-6-yl)benzene-1,2-dicarboximidamide

C16H15N5 — CID 54142085

IUPAC3-(1H-indol-6-yl)benzene-1,2-dicarboximidamide
SMILES[H]/N=C(\N)c1cccc(-c2ccc3cc[nH]c3c2)c1/C(N)=N/[H]
InChIInChI=1S/C16H15N5/c17-15(18)12-3-1-2-11(14(12)16(19)20)10-5-4-9-6-7-21-13(9)8-10/h1-8,21H,(H3,17,18)(H3,19,20)
InChIKeyOBUJEQIRHHJTMF-UHFFFAOYSA-N
MW277.33 g/mol
LogP2.40
Rot. Bonds3

About 3-(1H-indol-6-yl)benzene-1,2-dicarboximidamide

3-(1H-indol-6-yl)benzene-1,2-dicarboximidamide (PubChem CID 54142085) has the molecular formula C16H15N5 and a molecular weight of 277.33 g/mol. Its IUPAC name is 3-(1H-indol-6-yl)benzene-1,2-dicarboximidamide.

Molecular Properties

Compound Name3-(1H-indol-6-yl)benzene-1,2-dicarboximidamide
PubChem CID54142085
Molecular FormulaC16H15N5
Molecular Weight277.33 g/mol
Exact Mass277.13
IUPAC Name3-(1H-indol-6-yl)benzene-1,2-dicarboximidamide
SMILES[H]/N=C(\N)c1cccc(-c2ccc3cc[nH]c3c2)c1/C(N)=N/[H]
InChIInChI=1S/C16H15N5/c17-15(18)12-3-1-2-11(14(12)16(19)20)10-5-4-9-6-7-21-13(9)8-10/h1-8,21H,(H3,17,18)(H3,19,20)
InChIKeyOBUJEQIRHHJTMF-UHFFFAOYSA-N
XLogP2.40
TPSA115.53 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 52.40
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 3-(1H-indol-6-yl)benzene-1,2-dicarboximidamide?
The IUPAC name of 3-(1H-indol-6-yl)benzene-1,2-dicarboximidamide (CID 54142085) is 3-(1H-indol-6-yl)benzene-1,2-dicarboximidamide.
What is the SMILES notation for 3-(1H-indol-6-yl)benzene-1,2-dicarboximidamide?
The canonical SMILES for 3-(1H-indol-6-yl)benzene-1,2-dicarboximidamide is [H]/N=C(\N)c1cccc(-c2ccc3cc[nH]c3c2)c1/C(N)=N/[H].
What is the InChIKey of 3-(1H-indol-6-yl)benzene-1,2-dicarboximidamide?
The InChIKey is OBUJEQIRHHJTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5/c17-15(18)12-3-1-2-11(14(12)16(19)20)10-5-4-9-6-7-21-13(9)8-10/h1-8,21H,(H3,17,18)(H3,19,20).
What are the key properties of 3-(1H-indol-6-yl)benzene-1,2-dicarboximidamide?
3-(1H-indol-6-yl)benzene-1,2-dicarboximidamide has a molecular weight of 277.33 g/mol, XLogP of 2.40, 3 rotatable bonds, 5 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-6-yl)benzene-1,2-dicarboximidamide is sourced from PubChem (CID 54142085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).