N-carbamimidoyl-7-(2-hydroxyethoxy)-N-methyl-1H-indole-2-carboxamide

C13H16N4O3 — CID 54170991

IUPACN-carbamimidoyl-7-(2-hydroxyethoxy)-N-methyl-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2cccc(OCCO)c2[nH]1
InChIInChI=1S/C13H16N4O3/c1-17(13(14)15)12(19)9-7-8-3-2-4-10(11(8)16-9)20-6-5-18/h2-4,7,16,18H,5-6H2,1H3,(H3,14,15)
InChIKeyOVALRQQBXGGVPO-UHFFFAOYSA-N
MW276.30 g/mol
LogP0.50
Rot. Bonds4

About N-carbamimidoyl-7-(2-hydroxyethoxy)-N-methyl-1H-indole-2-carboxamide

N-carbamimidoyl-7-(2-hydroxyethoxy)-N-methyl-1H-indole-2-carboxamide (PubChem CID 54170991) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is N-carbamimidoyl-7-(2-hydroxyethoxy)-N-methyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-carbamimidoyl-7-(2-hydroxyethoxy)-N-methyl-1H-indole-2-carboxamide
PubChem CID54170991
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC NameN-carbamimidoyl-7-(2-hydroxyethoxy)-N-methyl-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2cccc(OCCO)c2[nH]1
InChIInChI=1S/C13H16N4O3/c1-17(13(14)15)12(19)9-7-8-3-2-4-10(11(8)16-9)20-6-5-18/h2-4,7,16,18H,5-6H2,1H3,(H3,14,15)
InChIKeyOVALRQQBXGGVPO-UHFFFAOYSA-N
XLogP0.50
TPSA115.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-carbamimidoyl-N-methyl-7-(3-phenylpropoxy)-1H-indole-2-carboxamide;hydrochloride
CID 70213699
N-carbamimidoyl-7-[[3-[(dimethylamino)methyl]phenyl]methoxy]-N-methyl-1H-indole-2-carboxamide
CID 54405043
N-carbamimidoyl-N-methyl-7-phenyl-1H-indole-2-carboxamide;hydrochloride
CID 70218074
N-carbamimidoyl-7-chloro-N-methyl-1H-indole-2-carboxamide
CID 54494173
N-carbamimidoyl-N-methyl-7-(2-nitrophenoxy)-1H-indole-2-carboxamide
CID 54045856
7-[5-(aminomethyl)thiophen-2-yl]oxy-N-carbamimidoyl-N-methyl-1H-indole-2-carboxamide
CID 70215965
7-[[5-(aminomethyl)-3-pyridinyl]oxy]-N-carbamimidoyl-N-methyl-1H-indole-2-carboxamide
CID 70215700
N-carbamimidoyl-7-[5-[(dimethylamino)methyl]thiophen-2-yl]oxy-N-methyl-1H-indole-2-carboxamide
CID 70215592
N-carbamimidoyl-4-chloro-7-(3-hydroxypropoxy)-N-methyl-1H-indole-2-carboxamide;hydrochloride
CID 70213588
7-(3-aminopropoxy)-N-carbamimidoyl-N,4-dimethyl-1H-indole-2-carboxamide;dihydrochloride
CID 70217829
N-carbamimidoyl-7-[3-(dimethylamino)propoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;dihydrochloride
CID 70216179
N-carbamimidoyl-N,4-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carboxamide;dihydrochloride
CID 70213785

Frequently Asked Questions

What is the IUPAC name of N-carbamimidoyl-7-(2-hydroxyethoxy)-N-methyl-1H-indole-2-carboxamide?
The IUPAC name of N-carbamimidoyl-7-(2-hydroxyethoxy)-N-methyl-1H-indole-2-carboxamide (CID 54170991) is N-carbamimidoyl-7-(2-hydroxyethoxy)-N-methyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-carbamimidoyl-7-(2-hydroxyethoxy)-N-methyl-1H-indole-2-carboxamide?
The canonical SMILES for N-carbamimidoyl-7-(2-hydroxyethoxy)-N-methyl-1H-indole-2-carboxamide is [H]/N=C(\N)N(C)C(=O)c1cc2cccc(OCCO)c2[nH]1.
What is the InChIKey of N-carbamimidoyl-7-(2-hydroxyethoxy)-N-methyl-1H-indole-2-carboxamide?
The InChIKey is OVALRQQBXGGVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-17(13(14)15)12(19)9-7-8-3-2-4-10(11(8)16-9)20-6-5-18/h2-4,7,16,18H,5-6H2,1H3,(H3,14,15).
What are the key properties of N-carbamimidoyl-7-(2-hydroxyethoxy)-N-methyl-1H-indole-2-carboxamide?
N-carbamimidoyl-7-(2-hydroxyethoxy)-N-methyl-1H-indole-2-carboxamide has a molecular weight of 276.30 g/mol, XLogP of 0.50, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamimidoyl-7-(2-hydroxyethoxy)-N-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 54170991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).