N-carbamimidoyl-6-[[5-(diethylaminomethyl)-3-pyridinyl]oxy]-N-methyl-1H-indole-2-carboxamide

C21H26N6O2 — CID 70216692

IUPACN-carbamimidoyl-6-[[5-(diethylaminomethyl)-3-pyridinyl]oxy]-N-methyl-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2ccc(Oc3cncc(CN(CC)CC)c3)cc2[nH]1
InChIInChI=1S/C21H26N6O2/c1-4-27(5-2)13-14-8-17(12-24-11-14)29-16-7-6-15-9-19(25-18(15)10-16)20(28)26(3)21(22)23/h6-12,25H,4-5,13H2,1-3H3,(H3,22,23)
InChIKeyNGNVUQOCRTUGNP-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.16
Rot. Bonds7

About N-carbamimidoyl-6-[[5-(diethylaminomethyl)-3-pyridinyl]oxy]-N-methyl-1H-indole-2-carboxamide

N-carbamimidoyl-6-[[5-(diethylaminomethyl)-3-pyridinyl]oxy]-N-methyl-1H-indole-2-carboxamide (PubChem CID 70216692) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-carbamimidoyl-6-[[5-(diethylaminomethyl)-3-pyridinyl]oxy]-N-methyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-carbamimidoyl-6-[[5-(diethylaminomethyl)-3-pyridinyl]oxy]-N-methyl-1H-indole-2-carboxamide
PubChem CID70216692
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC NameN-carbamimidoyl-6-[[5-(diethylaminomethyl)-3-pyridinyl]oxy]-N-methyl-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2ccc(Oc3cncc(CN(CC)CC)c3)cc2[nH]1
InChIInChI=1S/C21H26N6O2/c1-4-27(5-2)13-14-8-17(12-24-11-14)29-16-7-6-15-9-19(25-18(15)10-16)20(28)26(3)21(22)23/h6-12,25H,4-5,13H2,1-3H3,(H3,22,23)
InChIKeyNGNVUQOCRTUGNP-UHFFFAOYSA-N
XLogP3.16
TPSA111.33 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 ≤ 53.16
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 N-carbamimidoyl-6-[[5-(diethylaminomethyl)-3-pyridinyl]oxy]-N-methyl-1H-indole-2-carboxamide?
The IUPAC name of N-carbamimidoyl-6-[[5-(diethylaminomethyl)-3-pyridinyl]oxy]-N-methyl-1H-indole-2-carboxamide (CID 70216692) is N-carbamimidoyl-6-[[5-(diethylaminomethyl)-3-pyridinyl]oxy]-N-methyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-carbamimidoyl-6-[[5-(diethylaminomethyl)-3-pyridinyl]oxy]-N-methyl-1H-indole-2-carboxamide?
The canonical SMILES for N-carbamimidoyl-6-[[5-(diethylaminomethyl)-3-pyridinyl]oxy]-N-methyl-1H-indole-2-carboxamide is [H]/N=C(\N)N(C)C(=O)c1cc2ccc(Oc3cncc(CN(CC)CC)c3)cc2[nH]1.
What is the InChIKey of N-carbamimidoyl-6-[[5-(diethylaminomethyl)-3-pyridinyl]oxy]-N-methyl-1H-indole-2-carboxamide?
The InChIKey is NGNVUQOCRTUGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-4-27(5-2)13-14-8-17(12-24-11-14)29-16-7-6-15-9-19(25-18(15)10-16)20(28)26(3)21(22)23/h6-12,25H,4-5,13H2,1-3H3,(H3,22,23).
What are the key properties of N-carbamimidoyl-6-[[5-(diethylaminomethyl)-3-pyridinyl]oxy]-N-methyl-1H-indole-2-carboxamide?
N-carbamimidoyl-6-[[5-(diethylaminomethyl)-3-pyridinyl]oxy]-N-methyl-1H-indole-2-carboxamide has a molecular weight of 394.48 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamimidoyl-6-[[5-(diethylaminomethyl)-3-pyridinyl]oxy]-N-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 70216692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).