ethyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate

C20H21N3O2 — CID 10860637

IUPACethyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)OCC)cc3c(C)cccc32)c1
InChIInChI=1S/C20H21N3O2/c1-3-25-20(24)18-11-16-13(2)6-4-9-17(16)23(18)12-14-7-5-8-15(10-14)19(21)22/h4-11H,3,12H2,1-2H3,(H3,21,22)
InChIKeyIQXHWRVIQNHBNS-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.46
Rot. Bonds5

About ethyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate

ethyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate (PubChem CID 10860637) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is ethyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate
PubChem CID10860637
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Nameethyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)OCC)cc3c(C)cccc32)c1
InChIInChI=1S/C20H21N3O2/c1-3-25-20(24)18-11-16-13(2)6-4-9-17(16)23(18)12-14-7-5-8-15(10-14)19(21)22/h4-11H,3,12H2,1-2H3,(H3,21,22)
InChIKeyIQXHWRVIQNHBNS-UHFFFAOYSA-N
XLogP3.46
TPSA81.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.46
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate?
The IUPAC name of ethyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate (CID 10860637) is ethyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate.
What is the SMILES notation for ethyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate?
The canonical SMILES for ethyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate is [H]/N=C(\N)c1cccc(Cn2c(C(=O)OCC)cc3c(C)cccc32)c1.
What is the InChIKey of ethyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate?
The InChIKey is IQXHWRVIQNHBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-3-25-20(24)18-11-16-13(2)6-4-9-17(16)23(18)12-14-7-5-8-15(10-14)19(21)22/h4-11H,3,12H2,1-2H3,(H3,21,22).
What are the key properties of ethyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate?
ethyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate has a molecular weight of 335.41 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate is sourced from PubChem (CID 10860637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).