ethyl 4-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]butanoate

C39H41N5O3 — CID 67113552

IUPACethyl 4-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]butanoate
SMILESCCOC(=O)CCCn1ccc2cc(Nc3ccc(-n4ccc5cc(Nc6ccc(N7CCC(O)CC7)cc6)ccc54)cc3)ccc21
InChIInChI=1S/C39H41N5O3/c1-2-47-39(46)4-3-21-43-22-17-28-26-32(9-15-37(28)43)41-31-7-13-35(14-8-31)44-25-18-29-27-33(10-16-38(29)44)40-30-5-11-34(12-6-30)42-23-19-36(45)20-24-42/h5-18,22,25-27,36,40-41,45H,2-4,19-21,23-24H2,1H3
InChIKeyGLHWWQMXYRVENQ-UHFFFAOYSA-N
MW627.79 g/mol
LogP8.38
Rot. Bonds11

About ethyl 4-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]butanoate

ethyl 4-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]butanoate (PubChem CID 67113552) has the molecular formula C39H41N5O3 and a molecular weight of 627.79 g/mol. Its IUPAC name is ethyl 4-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]butanoate
PubChem CID67113552
Molecular FormulaC39H41N5O3
Molecular Weight627.79 g/mol
Exact Mass627.32
IUPAC Nameethyl 4-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]butanoate
SMILESCCOC(=O)CCCn1ccc2cc(Nc3ccc(-n4ccc5cc(Nc6ccc(N7CCC(O)CC7)cc6)ccc54)cc3)ccc21
InChIInChI=1S/C39H41N5O3/c1-2-47-39(46)4-3-21-43-22-17-28-26-32(9-15-37(28)43)41-31-7-13-35(14-8-31)44-25-18-29-27-33(10-16-38(29)44)40-30-5-11-34(12-6-30)42-23-19-36(45)20-24-42/h5-18,22,25-27,36,40-41,45H,2-4,19-21,23-24H2,1H3
InChIKeyGLHWWQMXYRVENQ-UHFFFAOYSA-N
XLogP8.38
TPSA83.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.79
LogP ≤ 58.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]butanoate?
The IUPAC name of ethyl 4-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]butanoate (CID 67113552) is ethyl 4-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]butanoate?
The canonical SMILES for ethyl 4-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]butanoate is CCOC(=O)CCCn1ccc2cc(Nc3ccc(-n4ccc5cc(Nc6ccc(N7CCC(O)CC7)cc6)ccc54)cc3)ccc21.
What is the InChIKey of ethyl 4-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]butanoate?
The InChIKey is GLHWWQMXYRVENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N5O3/c1-2-47-39(46)4-3-21-43-22-17-28-26-32(9-15-37(28)43)41-31-7-13-35(14-8-31)44-25-18-29-27-33(10-16-38(29)44)40-30-5-11-34(12-6-30)42-23-19-36(45)20-24-42/h5-18,22,25-27,36,40-41,45H,2-4,19-21,23-24H2,1H3.
What are the key properties of ethyl 4-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]butanoate?
ethyl 4-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]butanoate has a molecular weight of 627.79 g/mol, XLogP of 8.38, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]butanoate is sourced from PubChem (CID 67113552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).