ethyl 2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate

C30H31N3O3 — CID 135415874

IUPACethyl 2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(/C(=N/c3ccc(CN4CCCCC4)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C30H31N3O3/c1-2-36-30(35)23-13-16-25-26(19-23)32-29(34)27(25)28(22-9-5-3-6-10-22)31-24-14-11-21(12-15-24)20-33-17-7-4-8-18-33/h3,5-6,9-16,19,32,34H,2,4,7-8,17-18,20H2,1H3/b31-28+
InChIKeyRTLQNDXPILJVLA-CCFHIKDMSA-N
MW481.60 g/mol
LogP6.21
Rot. Bonds7

About ethyl 2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate

ethyl 2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate (PubChem CID 135415874) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is ethyl 2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate
PubChem CID135415874
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC Nameethyl 2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(/C(=N/c3ccc(CN4CCCCC4)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C30H31N3O3/c1-2-36-30(35)23-13-16-25-26(19-23)32-29(34)27(25)28(22-9-5-3-6-10-22)31-24-14-11-21(12-15-24)20-33-17-7-4-8-18-33/h3,5-6,9-16,19,32,34H,2,4,7-8,17-18,20H2,1H3/b31-28+
InChIKeyRTLQNDXPILJVLA-CCFHIKDMSA-N
XLogP6.21
TPSA77.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 ethyl 2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate?
The IUPAC name of ethyl 2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate (CID 135415874) is ethyl 2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate.
What is the SMILES notation for ethyl 2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate?
The canonical SMILES for ethyl 2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate is CCOC(=O)c1ccc2c(/C(=N/c3ccc(CN4CCCCC4)cc3)c3ccccc3)c(O)[nH]c2c1.
What is the InChIKey of ethyl 2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate?
The InChIKey is RTLQNDXPILJVLA-CCFHIKDMSA-N. The full InChI is InChI=1S/C30H31N3O3/c1-2-36-30(35)23-13-16-25-26(19-23)32-29(34)27(25)28(22-9-5-3-6-10-22)31-24-14-11-21(12-15-24)20-33-17-7-4-8-18-33/h3,5-6,9-16,19,32,34H,2,4,7-8,17-18,20H2,1H3/b31-28+.
What are the key properties of ethyl 2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate?
ethyl 2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate has a molecular weight of 481.60 g/mol, XLogP of 6.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate is sourced from PubChem (CID 135415874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).