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

C19H19N3O2 — CID 11823405

IUPACmethyl 1-[(3-carbamimidoylphenyl)methyl]-3-methylindole-2-carboxylate
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)OC)c(C)c3ccccc32)c1
InChIInChI=1S/C19H19N3O2/c1-12-15-8-3-4-9-16(15)22(17(12)19(23)24-2)11-13-6-5-7-14(10-13)18(20)21/h3-10H,11H2,1-2H3,(H3,20,21)
InChIKeyKDEMLAVPXDAENN-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.07
Rot. Bonds4

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

methyl 1-[(3-carbamimidoylphenyl)methyl]-3-methylindole-2-carboxylate (PubChem CID 11823405) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is methyl 1-[(3-carbamimidoylphenyl)methyl]-3-methylindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-carbamimidoylphenyl)methyl]-3-methylindole-2-carboxylate
PubChem CID11823405
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Namemethyl 1-[(3-carbamimidoylphenyl)methyl]-3-methylindole-2-carboxylate
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)OC)c(C)c3ccccc32)c1
InChIInChI=1S/C19H19N3O2/c1-12-15-8-3-4-9-16(15)22(17(12)19(23)24-2)11-13-6-5-7-14(10-13)18(20)21/h3-10H,11H2,1-2H3,(H3,20,21)
InChIKeyKDEMLAVPXDAENN-UHFFFAOYSA-N
XLogP3.07
TPSA81.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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 methyl 1-[(3-carbamimidoylphenyl)methyl]-3-methylindole-2-carboxylate?
The IUPAC name of methyl 1-[(3-carbamimidoylphenyl)methyl]-3-methylindole-2-carboxylate (CID 11823405) is methyl 1-[(3-carbamimidoylphenyl)methyl]-3-methylindole-2-carboxylate.
What is the SMILES notation for methyl 1-[(3-carbamimidoylphenyl)methyl]-3-methylindole-2-carboxylate?
The canonical SMILES for methyl 1-[(3-carbamimidoylphenyl)methyl]-3-methylindole-2-carboxylate is [H]/N=C(\N)c1cccc(Cn2c(C(=O)OC)c(C)c3ccccc32)c1.
What is the InChIKey of methyl 1-[(3-carbamimidoylphenyl)methyl]-3-methylindole-2-carboxylate?
The InChIKey is KDEMLAVPXDAENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-12-15-8-3-4-9-16(15)22(17(12)19(23)24-2)11-13-6-5-7-14(10-13)18(20)21/h3-10H,11H2,1-2H3,(H3,20,21).
What are the key properties of methyl 1-[(3-carbamimidoylphenyl)methyl]-3-methylindole-2-carboxylate?
methyl 1-[(3-carbamimidoylphenyl)methyl]-3-methylindole-2-carboxylate has a molecular weight of 321.38 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-carbamimidoylphenyl)methyl]-3-methylindole-2-carboxylate is sourced from PubChem (CID 11823405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).