N-carbamimidoyl-N-methyl-6-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]-1H-indole-2-carboxamide

C21H24N6O2 — CID 70216765

IUPACN-carbamimidoyl-N-methyl-6-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2ccc(Oc3cc(CN4CCCC4)ccn3)cc2[nH]1
InChIInChI=1S/C21H24N6O2/c1-26(21(22)23)20(28)18-11-15-4-5-16(12-17(15)25-18)29-19-10-14(6-7-24-19)13-27-8-2-3-9-27/h4-7,10-12,25H,2-3,8-9,13H2,1H3,(H3,22,23)
InChIKeyBKLLUJNSKDGPJQ-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.92
Rot. Bonds5

About N-carbamimidoyl-N-methyl-6-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]-1H-indole-2-carboxamide

N-carbamimidoyl-N-methyl-6-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]-1H-indole-2-carboxamide (PubChem CID 70216765) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is N-carbamimidoyl-N-methyl-6-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-carbamimidoyl-N-methyl-6-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]-1H-indole-2-carboxamide
PubChem CID70216765
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC NameN-carbamimidoyl-N-methyl-6-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2ccc(Oc3cc(CN4CCCC4)ccn3)cc2[nH]1
InChIInChI=1S/C21H24N6O2/c1-26(21(22)23)20(28)18-11-15-4-5-16(12-17(15)25-18)29-19-10-14(6-7-24-19)13-27-8-2-3-9-27/h4-7,10-12,25H,2-3,8-9,13H2,1H3,(H3,22,23)
InChIKeyBKLLUJNSKDGPJQ-UHFFFAOYSA-N
XLogP2.92
TPSA111.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.92
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-N-methyl-6-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]-1H-indole-2-carboxamide?
The IUPAC name of N-carbamimidoyl-N-methyl-6-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]-1H-indole-2-carboxamide (CID 70216765) is N-carbamimidoyl-N-methyl-6-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]-1H-indole-2-carboxamide.
What is the SMILES notation for N-carbamimidoyl-N-methyl-6-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]-1H-indole-2-carboxamide?
The canonical SMILES for N-carbamimidoyl-N-methyl-6-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]-1H-indole-2-carboxamide is [H]/N=C(\N)N(C)C(=O)c1cc2ccc(Oc3cc(CN4CCCC4)ccn3)cc2[nH]1.
What is the InChIKey of N-carbamimidoyl-N-methyl-6-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]-1H-indole-2-carboxamide?
The InChIKey is BKLLUJNSKDGPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-26(21(22)23)20(28)18-11-15-4-5-16(12-17(15)25-18)29-19-10-14(6-7-24-19)13-27-8-2-3-9-27/h4-7,10-12,25H,2-3,8-9,13H2,1H3,(H3,22,23).
What are the key properties of N-carbamimidoyl-N-methyl-6-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]-1H-indole-2-carboxamide?
N-carbamimidoyl-N-methyl-6-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]-1H-indole-2-carboxamide has a molecular weight of 392.46 g/mol, XLogP of 2.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamimidoyl-N-methyl-6-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]-1H-indole-2-carboxamide is sourced from PubChem (CID 70216765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).