ethyl 4-[[2-[3-(cyclopropanecarbonyl)indol-1-yl]acetyl]amino]benzoate

C23H22N2O4 — CID 1088986

IUPACethyl 4-[[2-[3-(cyclopropanecarbonyl)indol-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2cc(C(=O)C3CC3)c3ccccc32)cc1
InChIInChI=1S/C23H22N2O4/c1-2-29-23(28)16-9-11-17(12-10-16)24-21(26)14-25-13-19(22(27)15-7-8-15)18-5-3-4-6-20(18)25/h3-6,9-13,15H,2,7-8,14H2,1H3,(H,24,26)
InChIKeyCLAJCSZMHHTRBI-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.05
Rot. Bonds7

About ethyl 4-[[2-[3-(cyclopropanecarbonyl)indol-1-yl]acetyl]amino]benzoate

ethyl 4-[[2-[3-(cyclopropanecarbonyl)indol-1-yl]acetyl]amino]benzoate (PubChem CID 1088986) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is ethyl 4-[[2-[3-(cyclopropanecarbonyl)indol-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[3-(cyclopropanecarbonyl)indol-1-yl]acetyl]amino]benzoate
PubChem CID1088986
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Nameethyl 4-[[2-[3-(cyclopropanecarbonyl)indol-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2cc(C(=O)C3CC3)c3ccccc32)cc1
InChIInChI=1S/C23H22N2O4/c1-2-29-23(28)16-9-11-17(12-10-16)24-21(26)14-25-13-19(22(27)15-7-8-15)18-5-3-4-6-20(18)25/h3-6,9-13,15H,2,7-8,14H2,1H3,(H,24,26)
InChIKeyCLAJCSZMHHTRBI-UHFFFAOYSA-N
XLogP4.05
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[3-(cyclopropanecarbonyl)indol-1-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[3-(cyclopropanecarbonyl)indol-1-yl]acetyl]amino]benzoate (CID 1088986) is ethyl 4-[[2-[3-(cyclopropanecarbonyl)indol-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[3-(cyclopropanecarbonyl)indol-1-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[3-(cyclopropanecarbonyl)indol-1-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cn2cc(C(=O)C3CC3)c3ccccc32)cc1.
What is the InChIKey of ethyl 4-[[2-[3-(cyclopropanecarbonyl)indol-1-yl]acetyl]amino]benzoate?
The InChIKey is CLAJCSZMHHTRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-2-29-23(28)16-9-11-17(12-10-16)24-21(26)14-25-13-19(22(27)15-7-8-15)18-5-3-4-6-20(18)25/h3-6,9-13,15H,2,7-8,14H2,1H3,(H,24,26).
What are the key properties of ethyl 4-[[2-[3-(cyclopropanecarbonyl)indol-1-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[3-(cyclopropanecarbonyl)indol-1-yl]acetyl]amino]benzoate has a molecular weight of 390.44 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[3-(cyclopropanecarbonyl)indol-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 1088986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).