6-[[2-(diethylaminomethyl)-4-pyridinyl]oxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide

C21H26N6O2 — CID 70216653

IUPAC6-[[2-(diethylaminomethyl)-4-pyridinyl]oxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
SMILESCCN(CC)Cc1cc(Oc2ccc3cc(C(=O)N/C(N)=N/C)[nH]c3c2)ccn1
InChIInChI=1S/C21H26N6O2/c1-4-27(5-2)13-15-11-17(8-9-24-15)29-16-7-6-14-10-19(25-18(14)12-16)20(28)26-21(22)23-3/h6-12,25H,4-5,13H2,1-3H3,(H3,22,23,26,28)
InChIKeyQCIXTMAYQORFPP-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.87
Rot. Bonds7

About 6-[[2-(diethylaminomethyl)-4-pyridinyl]oxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide

6-[[2-(diethylaminomethyl)-4-pyridinyl]oxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide (PubChem CID 70216653) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 6-[[2-(diethylaminomethyl)-4-pyridinyl]oxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-[[2-(diethylaminomethyl)-4-pyridinyl]oxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
PubChem CID70216653
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name6-[[2-(diethylaminomethyl)-4-pyridinyl]oxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
SMILESCCN(CC)Cc1cc(Oc2ccc3cc(C(=O)N/C(N)=N/C)[nH]c3c2)ccn1
InChIInChI=1S/C21H26N6O2/c1-4-27(5-2)13-15-11-17(8-9-24-15)29-16-7-6-14-10-19(25-18(14)12-16)20(28)26-21(22)23-3/h6-12,25H,4-5,13H2,1-3H3,(H3,22,23,26,28)
InChIKeyQCIXTMAYQORFPP-UHFFFAOYSA-N
XLogP2.87
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.87
H-Bond Donors ≤ 53
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 6-[[2-(diethylaminomethyl)-4-pyridinyl]oxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide?
The IUPAC name of 6-[[2-(diethylaminomethyl)-4-pyridinyl]oxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide (CID 70216653) is 6-[[2-(diethylaminomethyl)-4-pyridinyl]oxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 6-[[2-(diethylaminomethyl)-4-pyridinyl]oxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide?
The canonical SMILES for 6-[[2-(diethylaminomethyl)-4-pyridinyl]oxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide is CCN(CC)Cc1cc(Oc2ccc3cc(C(=O)N/C(N)=N/C)[nH]c3c2)ccn1.
What is the InChIKey of 6-[[2-(diethylaminomethyl)-4-pyridinyl]oxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide?
The InChIKey is QCIXTMAYQORFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-4-27(5-2)13-15-11-17(8-9-24-15)29-16-7-6-14-10-19(25-18(14)12-16)20(28)26-21(22)23-3/h6-12,25H,4-5,13H2,1-3H3,(H3,22,23,26,28).
What are the key properties of 6-[[2-(diethylaminomethyl)-4-pyridinyl]oxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide?
6-[[2-(diethylaminomethyl)-4-pyridinyl]oxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide has a molecular weight of 394.48 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(diethylaminomethyl)-4-pyridinyl]oxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 70216653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).