2-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]acetic acid

C35H33N5O3 — CID 67112834

IUPAC2-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc2cc(Nc3ccc(-n4ccc5cc(Nc6ccc(N7CCC(O)CC7)cc6)ccc54)cc3)ccc21
InChIInChI=1S/C35H33N5O3/c41-32-15-18-38(19-16-32)30-7-1-26(2-8-30)36-29-6-12-34-25(22-29)14-20-40(34)31-9-3-27(4-10-31)37-28-5-11-33-24(21-28)13-17-39(33)23-35(42)43/h1-14,17,20-22,32,36-37,41H,15-16,18-19,23H2,(H,42,43)
InChIKeyHAWXPDYWIIZZOX-UHFFFAOYSA-N
MW571.68 g/mol
LogP7.12
Rot. Bonds8

About 2-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]acetic acid

2-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]acetic acid (PubChem CID 67112834) has the molecular formula C35H33N5O3 and a molecular weight of 571.68 g/mol. Its IUPAC name is 2-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]acetic acid
PubChem CID67112834
Molecular FormulaC35H33N5O3
Molecular Weight571.68 g/mol
Exact Mass571.26
IUPAC Name2-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc2cc(Nc3ccc(-n4ccc5cc(Nc6ccc(N7CCC(O)CC7)cc6)ccc54)cc3)ccc21
InChIInChI=1S/C35H33N5O3/c41-32-15-18-38(19-16-32)30-7-1-26(2-8-30)36-29-6-12-34-25(22-29)14-20-40(34)31-9-3-27(4-10-31)37-28-5-11-33-24(21-28)13-17-39(33)23-35(42)43/h1-14,17,20-22,32,36-37,41H,15-16,18-19,23H2,(H,42,43)
InChIKeyHAWXPDYWIIZZOX-UHFFFAOYSA-N
XLogP7.12
TPSA94.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 57.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]acetic acid (CID 67112834) is 2-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]acetic acid is O=C(O)Cn1ccc2cc(Nc3ccc(-n4ccc5cc(Nc6ccc(N7CCC(O)CC7)cc6)ccc54)cc3)ccc21.
What is the InChIKey of 2-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]acetic acid?
The InChIKey is HAWXPDYWIIZZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5O3/c41-32-15-18-38(19-16-32)30-7-1-26(2-8-30)36-29-6-12-34-25(22-29)14-20-40(34)31-9-3-27(4-10-31)37-28-5-11-33-24(21-28)13-17-39(33)23-35(42)43/h1-14,17,20-22,32,36-37,41H,15-16,18-19,23H2,(H,42,43).
What are the key properties of 2-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]acetic acid?
2-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]acetic acid has a molecular weight of 571.68 g/mol, XLogP of 7.12, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]acetic acid is sourced from PubChem (CID 67112834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).