ethyl 4-[1-[3-[[1-(heptylamino)-1-oxopropan-2-yl]amino]benzoyl]indolizin-3-yl]butanoate

C31H41N3O4 — CID 19010763

IUPACethyl 4-[1-[3-[[1-(heptylamino)-1-oxopropan-2-yl]amino]benzoyl]indolizin-3-yl]butanoate
SMILESCCCCCCCNC(=O)C(C)Nc1cccc(C(=O)c2cc(CCCC(=O)OCC)n3ccccc23)c1
InChIInChI=1S/C31H41N3O4/c1-4-6-7-8-10-19-32-31(37)23(3)33-25-15-12-14-24(21-25)30(36)27-22-26(16-13-18-29(35)38-5-2)34-20-11-9-17-28(27)34/h9,11-12,14-15,17,20-23,33H,4-8,10,13,16,18-19H2,1-3H3,(H,32,37)
InChIKeyWJVQGAJJEMCZRS-UHFFFAOYSA-N
MW519.69 g/mol
LogP5.94
Rot. Bonds16

About ethyl 4-[1-[3-[[1-(heptylamino)-1-oxopropan-2-yl]amino]benzoyl]indolizin-3-yl]butanoate

ethyl 4-[1-[3-[[1-(heptylamino)-1-oxopropan-2-yl]amino]benzoyl]indolizin-3-yl]butanoate (PubChem CID 19010763) has the molecular formula C31H41N3O4 and a molecular weight of 519.69 g/mol. Its IUPAC name is ethyl 4-[1-[3-[[1-(heptylamino)-1-oxopropan-2-yl]amino]benzoyl]indolizin-3-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[1-[3-[[1-(heptylamino)-1-oxopropan-2-yl]amino]benzoyl]indolizin-3-yl]butanoate
PubChem CID19010763
Molecular FormulaC31H41N3O4
Molecular Weight519.69 g/mol
Exact Mass519.31
IUPAC Nameethyl 4-[1-[3-[[1-(heptylamino)-1-oxopropan-2-yl]amino]benzoyl]indolizin-3-yl]butanoate
SMILESCCCCCCCNC(=O)C(C)Nc1cccc(C(=O)c2cc(CCCC(=O)OCC)n3ccccc23)c1
InChIInChI=1S/C31H41N3O4/c1-4-6-7-8-10-19-32-31(37)23(3)33-25-15-12-14-24(21-25)30(36)27-22-26(16-13-18-29(35)38-5-2)34-20-11-9-17-28(27)34/h9,11-12,14-15,17,20-23,33H,4-8,10,13,16,18-19H2,1-3H3,(H,32,37)
InChIKeyWJVQGAJJEMCZRS-UHFFFAOYSA-N
XLogP5.94
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.69
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[3-[[1-(heptylamino)-1-oxopropan-2-yl]amino]benzoyl]indolizin-3-yl]butanoate?
The IUPAC name of ethyl 4-[1-[3-[[1-(heptylamino)-1-oxopropan-2-yl]amino]benzoyl]indolizin-3-yl]butanoate (CID 19010763) is ethyl 4-[1-[3-[[1-(heptylamino)-1-oxopropan-2-yl]amino]benzoyl]indolizin-3-yl]butanoate.
What is the SMILES notation for ethyl 4-[1-[3-[[1-(heptylamino)-1-oxopropan-2-yl]amino]benzoyl]indolizin-3-yl]butanoate?
The canonical SMILES for ethyl 4-[1-[3-[[1-(heptylamino)-1-oxopropan-2-yl]amino]benzoyl]indolizin-3-yl]butanoate is CCCCCCCNC(=O)C(C)Nc1cccc(C(=O)c2cc(CCCC(=O)OCC)n3ccccc23)c1.
What is the InChIKey of ethyl 4-[1-[3-[[1-(heptylamino)-1-oxopropan-2-yl]amino]benzoyl]indolizin-3-yl]butanoate?
The InChIKey is WJVQGAJJEMCZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O4/c1-4-6-7-8-10-19-32-31(37)23(3)33-25-15-12-14-24(21-25)30(36)27-22-26(16-13-18-29(35)38-5-2)34-20-11-9-17-28(27)34/h9,11-12,14-15,17,20-23,33H,4-8,10,13,16,18-19H2,1-3H3,(H,32,37).
What are the key properties of ethyl 4-[1-[3-[[1-(heptylamino)-1-oxopropan-2-yl]amino]benzoyl]indolizin-3-yl]butanoate?
ethyl 4-[1-[3-[[1-(heptylamino)-1-oxopropan-2-yl]amino]benzoyl]indolizin-3-yl]butanoate has a molecular weight of 519.69 g/mol, XLogP of 5.94, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[3-[[1-(heptylamino)-1-oxopropan-2-yl]amino]benzoyl]indolizin-3-yl]butanoate is sourced from PubChem (CID 19010763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).