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Methyl 2-hydroxy-3-[N-[3-methoxy-1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate

C34H36N4O5 — CID 136981337

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 2-hydroxy-3-[N-[3-methoxy-1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(/C(=N/c3ccc4c(c3)C(OC)CN4C(=O)CC3CCN(C)CC3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C34H36N4O5/c1-37-15-13-21(14-16-37)17-30(39)38-20-29(42-2)26-19-24(10-12-28(26)38)35-32(22-7-5-4-6-8-22)31-25-11-9-23(34(41)43-3)18-27(25)36-33(31)40/h4-12,18-19,21,29,36,40H,13-17,20H2,1-3H3/b35-32+
InChIKeyUFCTZLKEPCULJD-LVYIWIAJSA-N
MW580.69 g/mol
LogP5.60
Rot. Bonds7

About Methyl 2-hydroxy-3-[N-[3-methoxy-1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate

Methyl 2-hydroxy-3-[N-[3-methoxy-1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate (PubChem CID 136981337) has the molecular formula C34H36N4O5 and a molecular weight of 580.69 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[N-[3-methoxy-1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate.

Molecular Properties

Compound NameMethyl 2-hydroxy-3-[N-[3-methoxy-1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
PubChem CID136981337
Molecular FormulaC34H36N4O5
Molecular Weight580.69 g/mol
Exact Mass580.27
IUPAC Namemethyl 2-hydroxy-3-[N-[3-methoxy-1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(/C(=N/c3ccc4c(c3)C(OC)CN4C(=O)CC3CCN(C)CC3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C34H36N4O5/c1-37-15-13-21(14-16-37)17-30(39)38-20-29(42-2)26-19-24(10-12-28(26)38)35-32(22-7-5-4-6-8-22)31-25-11-9-23(34(41)43-3)18-27(25)36-33(31)40/h4-12,18-19,21,29,36,40H,13-17,20H2,1-3H3/b35-32+
InChIKeyUFCTZLKEPCULJD-LVYIWIAJSA-N
XLogP5.60
TPSA107.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.69
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Methyl 2-hydroxy-3-[N-[3-methoxy-1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?
The IUPAC name of Methyl 2-hydroxy-3-[N-[3-methoxy-1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate (CID 136981337) is methyl 2-hydroxy-3-[N-[3-methoxy-1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate.
What is the SMILES notation for Methyl 2-hydroxy-3-[N-[3-methoxy-1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?
The canonical SMILES for Methyl 2-hydroxy-3-[N-[3-methoxy-1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate is COC(=O)c1ccc2c(/C(=N/c3ccc4c(c3)C(OC)CN4C(=O)CC3CCN(C)CC3)c3ccccc3)c(O)[nH]c2c1.
What is the InChIKey of Methyl 2-hydroxy-3-[N-[3-methoxy-1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?
The InChIKey is UFCTZLKEPCULJD-LVYIWIAJSA-N. The full InChI is InChI=1S/C34H36N4O5/c1-37-15-13-21(14-16-37)17-30(39)38-20-29(42-2)26-19-24(10-12-28(26)38)35-32(22-7-5-4-6-8-22)31-25-11-9-23(34(41)43-3)18-27(25)36-33(31)40/h4-12,18-19,21,29,36,40H,13-17,20H2,1-3H3/b35-32+.
What are the key properties of Methyl 2-hydroxy-3-[N-[3-methoxy-1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?
Methyl 2-hydroxy-3-[N-[3-methoxy-1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate has a molecular weight of 580.69 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 2-hydroxy-3-[N-[3-methoxy-1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate is sourced from PubChem (CID 136981337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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