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

C37H33N5O5 — CID 67112835

IUPAC2-[5-[[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]benzoyl]amino]indol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc2cc(NC(=O)c3ccc(-n4ccc5cc(NC(=O)c6ccc(N7CCC(O)CC7)cc6)ccc54)cc3)ccc21
InChIInChI=1S/C37H33N5O5/c43-32-15-18-40(19-16-32)30-7-1-24(2-8-30)36(46)39-29-6-12-34-27(22-29)14-20-42(34)31-9-3-25(4-10-31)37(47)38-28-5-11-33-26(21-28)13-17-41(33)23-35(44)45/h1-14,17,20-22,32,43H,15-16,18-19,23H2,(H,38,47)(H,39,46)(H,44,45)
InChIKeyQUAXETPACWUDNR-UHFFFAOYSA-N
MW627.70 g/mol
LogP6.14
Rot. Bonds8

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

2-[5-[[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]benzoyl]amino]indol-1-yl]acetic acid (PubChem CID 67112835) has the molecular formula C37H33N5O5 and a molecular weight of 627.70 g/mol. Its IUPAC name is 2-[5-[[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]benzoyl]amino]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]benzoyl]amino]indol-1-yl]acetic acid
PubChem CID67112835
Molecular FormulaC37H33N5O5
Molecular Weight627.70 g/mol
Exact Mass627.25
IUPAC Name2-[5-[[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]benzoyl]amino]indol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc2cc(NC(=O)c3ccc(-n4ccc5cc(NC(=O)c6ccc(N7CCC(O)CC7)cc6)ccc54)cc3)ccc21
InChIInChI=1S/C37H33N5O5/c43-32-15-18-40(19-16-32)30-7-1-24(2-8-30)36(46)39-29-6-12-34-27(22-29)14-20-42(34)31-9-3-25(4-10-31)37(47)38-28-5-11-33-26(21-28)13-17-41(33)23-35(44)45/h1-14,17,20-22,32,43H,15-16,18-19,23H2,(H,38,47)(H,39,46)(H,44,45)
InChIKeyQUAXETPACWUDNR-UHFFFAOYSA-N
XLogP6.14
TPSA128.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.70
LogP ≤ 56.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]benzoyl]amino]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-[[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]benzoyl]amino]indol-1-yl]acetic acid (CID 67112835) is 2-[5-[[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]benzoyl]amino]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]benzoyl]amino]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]benzoyl]amino]indol-1-yl]acetic acid is O=C(O)Cn1ccc2cc(NC(=O)c3ccc(-n4ccc5cc(NC(=O)c6ccc(N7CCC(O)CC7)cc6)ccc54)cc3)ccc21.
What is the InChIKey of 2-[5-[[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]benzoyl]amino]indol-1-yl]acetic acid?
The InChIKey is QUAXETPACWUDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N5O5/c43-32-15-18-40(19-16-32)30-7-1-24(2-8-30)36(46)39-29-6-12-34-27(22-29)14-20-42(34)31-9-3-25(4-10-31)37(47)38-28-5-11-33-26(21-28)13-17-41(33)23-35(44)45/h1-14,17,20-22,32,43H,15-16,18-19,23H2,(H,38,47)(H,39,46)(H,44,45).
What are the key properties of 2-[5-[[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]benzoyl]amino]indol-1-yl]acetic acid?
2-[5-[[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]benzoyl]amino]indol-1-yl]acetic acid has a molecular weight of 627.70 g/mol, XLogP of 6.14, 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)benzoyl]amino]indol-1-yl]benzoyl]amino]indol-1-yl]acetic acid is sourced from PubChem (CID 67112835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).