1-[(3-carbamimidoylphenyl)methyl]-N-ethylindole-2-carboxamide

C19H20N4O — CID 141010603

IUPAC1-[(3-carbamimidoylphenyl)methyl]-N-ethylindole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCC)cc3ccccc32)c1
InChIInChI=1S/C19H20N4O/c1-2-22-19(24)17-11-14-7-3-4-9-16(14)23(17)12-13-6-5-8-15(10-13)18(20)21/h3-11H,2,12H2,1H3,(H3,20,21)(H,22,24)
InChIKeyDQNDMHHSKUUMCK-UHFFFAOYSA-N
MW320.40 g/mol
LogP2.72
Rot. Bonds5

About 1-[(3-carbamimidoylphenyl)methyl]-N-ethylindole-2-carboxamide

1-[(3-carbamimidoylphenyl)methyl]-N-ethylindole-2-carboxamide (PubChem CID 141010603) has the molecular formula C19H20N4O and a molecular weight of 320.40 g/mol. Its IUPAC name is 1-[(3-carbamimidoylphenyl)methyl]-N-ethylindole-2-carboxamide.

Molecular Properties

Compound Name1-[(3-carbamimidoylphenyl)methyl]-N-ethylindole-2-carboxamide
PubChem CID141010603
Molecular FormulaC19H20N4O
Molecular Weight320.40 g/mol
Exact Mass320.16
IUPAC Name1-[(3-carbamimidoylphenyl)methyl]-N-ethylindole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCC)cc3ccccc32)c1
InChIInChI=1S/C19H20N4O/c1-2-22-19(24)17-11-14-7-3-4-9-16(14)23(17)12-13-6-5-8-15(10-13)18(20)21/h3-11H,2,12H2,1H3,(H3,20,21)(H,22,24)
InChIKeyDQNDMHHSKUUMCK-UHFFFAOYSA-N
XLogP2.72
TPSA83.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 1-[(3-carbamimidoylphenyl)methyl]-N-ethylindole-2-carboxamide?
The IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-N-ethylindole-2-carboxamide (CID 141010603) is 1-[(3-carbamimidoylphenyl)methyl]-N-ethylindole-2-carboxamide.
What is the SMILES notation for 1-[(3-carbamimidoylphenyl)methyl]-N-ethylindole-2-carboxamide?
The canonical SMILES for 1-[(3-carbamimidoylphenyl)methyl]-N-ethylindole-2-carboxamide is [H]/N=C(\N)c1cccc(Cn2c(C(=O)NCC)cc3ccccc32)c1.
What is the InChIKey of 1-[(3-carbamimidoylphenyl)methyl]-N-ethylindole-2-carboxamide?
The InChIKey is DQNDMHHSKUUMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O/c1-2-22-19(24)17-11-14-7-3-4-9-16(14)23(17)12-13-6-5-8-15(10-13)18(20)21/h3-11H,2,12H2,1H3,(H3,20,21)(H,22,24).
What are the key properties of 1-[(3-carbamimidoylphenyl)methyl]-N-ethylindole-2-carboxamide?
1-[(3-carbamimidoylphenyl)methyl]-N-ethylindole-2-carboxamide has a molecular weight of 320.40 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-carbamimidoylphenyl)methyl]-N-ethylindole-2-carboxamide is sourced from PubChem (CID 141010603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).