ethyl 3-[N-[4-[2-(dimethylamino)ethyl-(furan-2-carbonyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate

C33H32N4O5 — CID 135837814

IUPACethyl 3-[N-[4-[2-(dimethylamino)ethyl-(furan-2-carbonyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(/C(=N/c3ccc(N(CCN(C)C)C(=O)c4ccco4)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C33H32N4O5/c1-4-41-33(40)23-12-17-26-27(21-23)35-31(38)29(26)30(22-9-6-5-7-10-22)34-24-13-15-25(16-14-24)37(19-18-36(2)3)32(39)28-11-8-20-42-28/h5-17,20-21,35,38H,4,18-19H2,1-3H3/b34-30+
InChIKeyQAMZPZSXEJLWBG-VBMGMRCRSA-N
MW564.64 g/mol
LogP6.02
Rot. Bonds10

About ethyl 3-[N-[4-[2-(dimethylamino)ethyl-(furan-2-carbonyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate

ethyl 3-[N-[4-[2-(dimethylamino)ethyl-(furan-2-carbonyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate (PubChem CID 135837814) has the molecular formula C33H32N4O5 and a molecular weight of 564.64 g/mol. Its IUPAC name is ethyl 3-[N-[4-[2-(dimethylamino)ethyl-(furan-2-carbonyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-[N-[4-[2-(dimethylamino)ethyl-(furan-2-carbonyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
PubChem CID135837814
Molecular FormulaC33H32N4O5
Molecular Weight564.64 g/mol
Exact Mass564.24
IUPAC Nameethyl 3-[N-[4-[2-(dimethylamino)ethyl-(furan-2-carbonyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(/C(=N/c3ccc(N(CCN(C)C)C(=O)c4ccco4)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C33H32N4O5/c1-4-41-33(40)23-12-17-26-27(21-23)35-31(38)29(26)30(22-9-6-5-7-10-22)34-24-13-15-25(16-14-24)37(19-18-36(2)3)32(39)28-11-8-20-42-28/h5-17,20-21,35,38H,4,18-19H2,1-3H3/b34-30+
InChIKeyQAMZPZSXEJLWBG-VBMGMRCRSA-N
XLogP6.02
TPSA111.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.64
LogP ≤ 56.02
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 ethyl 3-[N-[4-[2-(dimethylamino)ethyl-(furan-2-carbonyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
The IUPAC name of ethyl 3-[N-[4-[2-(dimethylamino)ethyl-(furan-2-carbonyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate (CID 135837814) is ethyl 3-[N-[4-[2-(dimethylamino)ethyl-(furan-2-carbonyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate.
What is the SMILES notation for ethyl 3-[N-[4-[2-(dimethylamino)ethyl-(furan-2-carbonyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
The canonical SMILES for ethyl 3-[N-[4-[2-(dimethylamino)ethyl-(furan-2-carbonyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate is CCOC(=O)c1ccc2c(/C(=N/c3ccc(N(CCN(C)C)C(=O)c4ccco4)cc3)c3ccccc3)c(O)[nH]c2c1.
What is the InChIKey of ethyl 3-[N-[4-[2-(dimethylamino)ethyl-(furan-2-carbonyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
The InChIKey is QAMZPZSXEJLWBG-VBMGMRCRSA-N. The full InChI is InChI=1S/C33H32N4O5/c1-4-41-33(40)23-12-17-26-27(21-23)35-31(38)29(26)30(22-9-6-5-7-10-22)34-24-13-15-25(16-14-24)37(19-18-36(2)3)32(39)28-11-8-20-42-28/h5-17,20-21,35,38H,4,18-19H2,1-3H3/b34-30+.
What are the key properties of ethyl 3-[N-[4-[2-(dimethylamino)ethyl-(furan-2-carbonyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
ethyl 3-[N-[4-[2-(dimethylamino)ethyl-(furan-2-carbonyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate has a molecular weight of 564.64 g/mol, XLogP of 6.02, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[N-[4-[2-(dimethylamino)ethyl-(furan-2-carbonyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate is sourced from PubChem (CID 135837814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).