7-[[5-(aminomethyl)-3-pyridinyl]oxy]-N-carbamimidoyl-N-methyl-1H-indole-2-carboxamide

C17H18N6O2 — CID 70215700

IUPAC7-[[5-(aminomethyl)-3-pyridinyl]oxy]-N-carbamimidoyl-N-methyl-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2cccc(Oc3cncc(CN)c3)c2[nH]1
InChIInChI=1S/C17H18N6O2/c1-23(17(19)20)16(24)13-6-11-3-2-4-14(15(11)22-13)25-12-5-10(7-18)8-21-9-12/h2-6,8-9,22H,7,18H2,1H3,(H3,19,20)
InChIKeyLZJBGQDIMXQKMN-UHFFFAOYSA-N
MW338.37 g/mol
LogP1.78
Rot. Bonds4

About 7-[[5-(aminomethyl)-3-pyridinyl]oxy]-N-carbamimidoyl-N-methyl-1H-indole-2-carboxamide

7-[[5-(aminomethyl)-3-pyridinyl]oxy]-N-carbamimidoyl-N-methyl-1H-indole-2-carboxamide (PubChem CID 70215700) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 7-[[5-(aminomethyl)-3-pyridinyl]oxy]-N-carbamimidoyl-N-methyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name7-[[5-(aminomethyl)-3-pyridinyl]oxy]-N-carbamimidoyl-N-methyl-1H-indole-2-carboxamide
PubChem CID70215700
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name7-[[5-(aminomethyl)-3-pyridinyl]oxy]-N-carbamimidoyl-N-methyl-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2cccc(Oc3cncc(CN)c3)c2[nH]1
InChIInChI=1S/C17H18N6O2/c1-23(17(19)20)16(24)13-6-11-3-2-4-14(15(11)22-13)25-12-5-10(7-18)8-21-9-12/h2-6,8-9,22H,7,18H2,1H3,(H3,19,20)
InChIKeyLZJBGQDIMXQKMN-UHFFFAOYSA-N
XLogP1.78
TPSA134.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 7-[[5-(aminomethyl)-3-pyridinyl]oxy]-N-carbamimidoyl-N-methyl-1H-indole-2-carboxamide?
The IUPAC name of 7-[[5-(aminomethyl)-3-pyridinyl]oxy]-N-carbamimidoyl-N-methyl-1H-indole-2-carboxamide (CID 70215700) is 7-[[5-(aminomethyl)-3-pyridinyl]oxy]-N-carbamimidoyl-N-methyl-1H-indole-2-carboxamide.
What is the SMILES notation for 7-[[5-(aminomethyl)-3-pyridinyl]oxy]-N-carbamimidoyl-N-methyl-1H-indole-2-carboxamide?
The canonical SMILES for 7-[[5-(aminomethyl)-3-pyridinyl]oxy]-N-carbamimidoyl-N-methyl-1H-indole-2-carboxamide is [H]/N=C(\N)N(C)C(=O)c1cc2cccc(Oc3cncc(CN)c3)c2[nH]1.
What is the InChIKey of 7-[[5-(aminomethyl)-3-pyridinyl]oxy]-N-carbamimidoyl-N-methyl-1H-indole-2-carboxamide?
The InChIKey is LZJBGQDIMXQKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2/c1-23(17(19)20)16(24)13-6-11-3-2-4-14(15(11)22-13)25-12-5-10(7-18)8-21-9-12/h2-6,8-9,22H,7,18H2,1H3,(H3,19,20).
What are the key properties of 7-[[5-(aminomethyl)-3-pyridinyl]oxy]-N-carbamimidoyl-N-methyl-1H-indole-2-carboxamide?
7-[[5-(aminomethyl)-3-pyridinyl]oxy]-N-carbamimidoyl-N-methyl-1H-indole-2-carboxamide has a molecular weight of 338.37 g/mol, XLogP of 1.78, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-(aminomethyl)-3-pyridinyl]oxy]-N-carbamimidoyl-N-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 70215700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).