ethyl 4-[[2-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]indol-1-yl]acetyl]amino]benzoate

C31H29N5O4 — CID 162660633

IUPACethyl 4-[[2-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]indol-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2cc(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc32)cc1
InChIInChI=1S/C31H29N5O4/c1-4-40-31(39)22-14-16-24(17-15-22)33-28(37)20-35-19-23(26-12-8-9-13-27(26)35)18-32-29-21(2)34(3)36(30(29)38)25-10-6-5-7-11-25/h5-19H,4,20H2,1-3H3,(H,33,37)/b32-18+
InChIKeyHCYPQMMVEOFNGC-KCSSXMTESA-N
MW535.60 g/mol
LogP5.01
Rot. Bonds8

About ethyl 4-[[2-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]indol-1-yl]acetyl]amino]benzoate

ethyl 4-[[2-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]indol-1-yl]acetyl]amino]benzoate (PubChem CID 162660633) has the molecular formula C31H29N5O4 and a molecular weight of 535.60 g/mol. Its IUPAC name is ethyl 4-[[2-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]indol-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]indol-1-yl]acetyl]amino]benzoate
PubChem CID162660633
Molecular FormulaC31H29N5O4
Molecular Weight535.60 g/mol
Exact Mass535.22
IUPAC Nameethyl 4-[[2-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]indol-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2cc(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc32)cc1
InChIInChI=1S/C31H29N5O4/c1-4-40-31(39)22-14-16-24(17-15-22)33-28(37)20-35-19-23(26-12-8-9-13-27(26)35)18-32-29-21(2)34(3)36(30(29)38)25-10-6-5-7-11-25/h5-19H,4,20H2,1-3H3,(H,33,37)/b32-18+
InChIKeyHCYPQMMVEOFNGC-KCSSXMTESA-N
XLogP5.01
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.60
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 4-[[2-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]indol-1-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]indol-1-yl]acetyl]amino]benzoate (CID 162660633) is ethyl 4-[[2-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]indol-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]indol-1-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]indol-1-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cn2cc(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc32)cc1.
What is the InChIKey of ethyl 4-[[2-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]indol-1-yl]acetyl]amino]benzoate?
The InChIKey is HCYPQMMVEOFNGC-KCSSXMTESA-N. The full InChI is InChI=1S/C31H29N5O4/c1-4-40-31(39)22-14-16-24(17-15-22)33-28(37)20-35-19-23(26-12-8-9-13-27(26)35)18-32-29-21(2)34(3)36(30(29)38)25-10-6-5-7-11-25/h5-19H,4,20H2,1-3H3,(H,33,37)/b32-18+.
What are the key properties of ethyl 4-[[2-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]indol-1-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]indol-1-yl]acetyl]amino]benzoate has a molecular weight of 535.60 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]indol-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 162660633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).