4-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]butanoic acid

C37H37N5O3 — CID 67113286

IUPAC4-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]butanoic acid
SMILESO=C(O)CCCn1ccc2cc(Nc3ccc(-n4ccc5cc(Nc6ccc(N7CCC(O)CC7)cc6)ccc54)cc3)ccc21
InChIInChI=1S/C37H37N5O3/c43-34-17-21-40(22-18-34)32-9-3-28(4-10-32)38-31-8-14-36-27(25-31)16-23-42(36)33-11-5-29(6-12-33)39-30-7-13-35-26(24-30)15-20-41(35)19-1-2-37(44)45/h3-16,20,23-25,34,38-39,43H,1-2,17-19,21-22H2,(H,44,45)
InChIKeyOJBLPYPYFJTTET-UHFFFAOYSA-N
MW599.74 g/mol
LogP7.90
Rot. Bonds10

About 4-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]butanoic acid

4-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]butanoic acid (PubChem CID 67113286) has the molecular formula C37H37N5O3 and a molecular weight of 599.74 g/mol. Its IUPAC name is 4-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]butanoic acid
PubChem CID67113286
Molecular FormulaC37H37N5O3
Molecular Weight599.74 g/mol
Exact Mass599.29
IUPAC Name4-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]butanoic acid
SMILESO=C(O)CCCn1ccc2cc(Nc3ccc(-n4ccc5cc(Nc6ccc(N7CCC(O)CC7)cc6)ccc54)cc3)ccc21
InChIInChI=1S/C37H37N5O3/c43-34-17-21-40(22-18-34)32-9-3-28(4-10-32)38-31-8-14-36-27(25-31)16-23-42(36)33-11-5-29(6-12-33)39-30-7-13-35-26(24-30)15-20-41(35)19-1-2-37(44)45/h3-16,20,23-25,34,38-39,43H,1-2,17-19,21-22H2,(H,44,45)
InChIKeyOJBLPYPYFJTTET-UHFFFAOYSA-N
XLogP7.90
TPSA94.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.74
LogP ≤ 57.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 4-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]butanoic acid?
The IUPAC name of 4-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]butanoic acid (CID 67113286) is 4-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]butanoic acid.
What is the SMILES notation for 4-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]butanoic acid?
The canonical SMILES for 4-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]butanoic acid is O=C(O)CCCn1ccc2cc(Nc3ccc(-n4ccc5cc(Nc6ccc(N7CCC(O)CC7)cc6)ccc54)cc3)ccc21.
What is the InChIKey of 4-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]butanoic acid?
The InChIKey is OJBLPYPYFJTTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N5O3/c43-34-17-21-40(22-18-34)32-9-3-28(4-10-32)38-31-8-14-36-27(25-31)16-23-42(36)33-11-5-29(6-12-33)39-30-7-13-35-26(24-30)15-20-41(35)19-1-2-37(44)45/h3-16,20,23-25,34,38-39,43H,1-2,17-19,21-22H2,(H,44,45).
What are the key properties of 4-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]butanoic acid?
4-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]butanoic acid has a molecular weight of 599.74 g/mol, XLogP of 7.90, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]butanoic acid is sourced from PubChem (CID 67113286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).