methyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxyindole-2-carboxylate

C29H31N5O3 — CID 10051582

IUPACmethyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxyindole-2-carboxylate
SMILES[H]/N=C(\N)c1ccc2ccc(Cn3c(C(=O)OC)cc4ccc(OC5CCN(/C(C)=N/[H])CC5)cc43)cc2c1
InChIInChI=1S/C29H31N5O3/c1-18(30)33-11-9-24(10-12-33)37-25-8-7-21-15-27(29(35)36-2)34(26(21)16-25)17-19-3-4-20-5-6-22(28(31)32)14-23(20)13-19/h3-8,13-16,24,30H,9-12,17H2,1-2H3,(H3,31,32)/b30-18+
InChIKeyOJODISRNMRYALN-UXHLAJHPSA-N
MW497.60 g/mol
LogP4.75
Rot. Bonds6

About methyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxyindole-2-carboxylate

methyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxyindole-2-carboxylate (PubChem CID 10051582) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is methyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxyindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxyindole-2-carboxylate
PubChem CID10051582
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC Namemethyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxyindole-2-carboxylate
SMILES[H]/N=C(\N)c1ccc2ccc(Cn3c(C(=O)OC)cc4ccc(OC5CCN(/C(C)=N/[H])CC5)cc43)cc2c1
InChIInChI=1S/C29H31N5O3/c1-18(30)33-11-9-24(10-12-33)37-25-8-7-21-15-27(29(35)36-2)34(26(21)16-25)17-19-3-4-20-5-6-22(28(31)32)14-23(20)13-19/h3-8,13-16,24,30H,9-12,17H2,1-2H3,(H3,31,32)/b30-18+
InChIKeyOJODISRNMRYALN-UXHLAJHPSA-N
XLogP4.75
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 methyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxyindole-2-carboxylate?
The IUPAC name of methyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxyindole-2-carboxylate (CID 10051582) is methyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxyindole-2-carboxylate.
What is the SMILES notation for methyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxyindole-2-carboxylate?
The canonical SMILES for methyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxyindole-2-carboxylate is [H]/N=C(\N)c1ccc2ccc(Cn3c(C(=O)OC)cc4ccc(OC5CCN(/C(C)=N/[H])CC5)cc43)cc2c1.
What is the InChIKey of methyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxyindole-2-carboxylate?
The InChIKey is OJODISRNMRYALN-UXHLAJHPSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-18(30)33-11-9-24(10-12-33)37-25-8-7-21-15-27(29(35)36-2)34(26(21)16-25)17-19-3-4-20-5-6-22(28(31)32)14-23(20)13-19/h3-8,13-16,24,30H,9-12,17H2,1-2H3,(H3,31,32)/b30-18+.
What are the key properties of methyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxyindole-2-carboxylate?
methyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxyindole-2-carboxylate has a molecular weight of 497.60 g/mol, XLogP of 4.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxyindole-2-carboxylate is sourced from PubChem (CID 10051582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).