4-[6-(diaminomethyl)-1H-indol-2-yl]benzenecarboximidamide

C16H17N5 — CID 118200511

IUPAC4-[6-(diaminomethyl)-1H-indol-2-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2cc3ccc(C(N)N)cc3[nH]2)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/h1-8,16,21H,19-20H2,(H3,17,18)
InChIKeyFCCXXFFKZZANOE-UHFFFAOYSA-N
MW279.35 g/mol
LogP2.03
Rot. Bonds3

About 4-[6-(diaminomethyl)-1H-indol-2-yl]benzenecarboximidamide

4-[6-(diaminomethyl)-1H-indol-2-yl]benzenecarboximidamide (PubChem CID 118200511) has the molecular formula C16H17N5 and a molecular weight of 279.35 g/mol. Its IUPAC name is 4-[6-(diaminomethyl)-1H-indol-2-yl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[6-(diaminomethyl)-1H-indol-2-yl]benzenecarboximidamide
PubChem CID118200511
Molecular FormulaC16H17N5
Molecular Weight279.35 g/mol
Exact Mass279.15
IUPAC Name4-[6-(diaminomethyl)-1H-indol-2-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2cc3ccc(C(N)N)cc3[nH]2)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/h1-8,16,21H,19-20H2,(H3,17,18)
InChIKeyFCCXXFFKZZANOE-UHFFFAOYSA-N
XLogP2.03
TPSA117.70 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 ≤ 52.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-carbamimidoylphenyl)-1H-indole-6-carboximidamide;hydrate;dihydrochloride
CID 18676829
2-[4-(aminomethyl)phenyl]-1H-indole-6-carboximidamide
CID 155294731
[2-[4-(diamino-λ3-iodanyl)phenyl]-1H-indol-6-yl]methanediamine
CID 143537883
4-[6-(4-carbamimidoylphenyl)-1H-indol-2-yl]pyridine-2-carboximidamide;trihydrochloride
CID 53358800
2-(3-carbamimidoylphenyl)-1H-indole-5-carboximidamide
CID 3010563
2-[4-(4-ethanimidoylphenyl)phenyl]-1H-indole-5-carboximidamide
CID 165097178
[amino-[4-[6-[amino(azaniumylidene)methyl]-1H-indol-2-yl]phenyl]methylidene]azanium dichloride
CID 172946437
4-(difluoromethyl)benzenecarboximidamide
CID 83854591
2-phenyl-1H-indole-6-carboxamide
CID 69443786
4-[5-[4-(diaminomethyl)phenoxy]pentoxy]benzenecarboximidamide
CID 146331992
6-propan-2-ylnaphthalene-2-carboximidamide
CID 138525860
2-[4-(4-carbamimidoylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide
CID 5327049

Frequently Asked Questions

What is the IUPAC name of 4-[6-(diaminomethyl)-1H-indol-2-yl]benzenecarboximidamide?
The IUPAC name of 4-[6-(diaminomethyl)-1H-indol-2-yl]benzenecarboximidamide (CID 118200511) is 4-[6-(diaminomethyl)-1H-indol-2-yl]benzenecarboximidamide.
What is the SMILES notation for 4-[6-(diaminomethyl)-1H-indol-2-yl]benzenecarboximidamide?
The canonical SMILES for 4-[6-(diaminomethyl)-1H-indol-2-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(-c2cc3ccc(C(N)N)cc3[nH]2)cc1.
What is the InChIKey of 4-[6-(diaminomethyl)-1H-indol-2-yl]benzenecarboximidamide?
The InChIKey is FCCXXFFKZZANOE-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/h1-8,16,21H,19-20H2,(H3,17,18).
What are the key properties of 4-[6-(diaminomethyl)-1H-indol-2-yl]benzenecarboximidamide?
4-[6-(diaminomethyl)-1H-indol-2-yl]benzenecarboximidamide has a molecular weight of 279.35 g/mol, XLogP of 2.03, 3 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(diaminomethyl)-1H-indol-2-yl]benzenecarboximidamide is sourced from PubChem (CID 118200511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).