3-[2-[4-(4,4-difluoropiperidine-1-carbonyl)-3-hydroxyphenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid

C29H22F2N2O4 — CID 122688569

IUPAC3-[2-[4-(4,4-difluoropiperidine-1-carbonyl)-3-hydroxyphenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
SMILESO=C(O)c1cccc(C#Cc2ccc(C(=O)N3CCC(F)(F)CC3)c(O)c2)c1-c1ccc2cc[nH]c2c1
InChIInChI=1S/C29H22F2N2O4/c30-29(31)11-14-33(15-12-29)27(35)22-9-5-18(16-25(22)34)4-6-20-2-1-3-23(28(36)37)26(20)21-8-7-19-10-13-32-24(19)17-21/h1-3,5,7-10,13,16-17,32,34H,11-12,14-15H2,(H,36,37)
InChIKeyJPQCPXRDNRAQMM-UHFFFAOYSA-N
MW500.50 g/mol
LogP5.51
Rot. Bonds3

About 3-[2-[4-(4,4-difluoropiperidine-1-carbonyl)-3-hydroxyphenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid

3-[2-[4-(4,4-difluoropiperidine-1-carbonyl)-3-hydroxyphenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid (PubChem CID 122688569) has the molecular formula C29H22F2N2O4 and a molecular weight of 500.50 g/mol. Its IUPAC name is 3-[2-[4-(4,4-difluoropiperidine-1-carbonyl)-3-hydroxyphenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid.

Molecular Properties

Compound Name3-[2-[4-(4,4-difluoropiperidine-1-carbonyl)-3-hydroxyphenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
PubChem CID122688569
Molecular FormulaC29H22F2N2O4
Molecular Weight500.50 g/mol
Exact Mass500.15
IUPAC Name3-[2-[4-(4,4-difluoropiperidine-1-carbonyl)-3-hydroxyphenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
SMILESO=C(O)c1cccc(C#Cc2ccc(C(=O)N3CCC(F)(F)CC3)c(O)c2)c1-c1ccc2cc[nH]c2c1
InChIInChI=1S/C29H22F2N2O4/c30-29(31)11-14-33(15-12-29)27(35)22-9-5-18(16-25(22)34)4-6-20-2-1-3-23(28(36)37)26(20)21-8-7-19-10-13-32-24(19)17-21/h1-3,5,7-10,13,16-17,32,34H,11-12,14-15H2,(H,36,37)
InChIKeyJPQCPXRDNRAQMM-UHFFFAOYSA-N
XLogP5.51
TPSA93.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.50
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4,4-difluoropiperidine-1-carbonyl)-3-hydroxyphenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid?
The IUPAC name of 3-[2-[4-(4,4-difluoropiperidine-1-carbonyl)-3-hydroxyphenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid (CID 122688569) is 3-[2-[4-(4,4-difluoropiperidine-1-carbonyl)-3-hydroxyphenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid.
What is the SMILES notation for 3-[2-[4-(4,4-difluoropiperidine-1-carbonyl)-3-hydroxyphenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid?
The canonical SMILES for 3-[2-[4-(4,4-difluoropiperidine-1-carbonyl)-3-hydroxyphenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid is O=C(O)c1cccc(C#Cc2ccc(C(=O)N3CCC(F)(F)CC3)c(O)c2)c1-c1ccc2cc[nH]c2c1.
What is the InChIKey of 3-[2-[4-(4,4-difluoropiperidine-1-carbonyl)-3-hydroxyphenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid?
The InChIKey is JPQCPXRDNRAQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2N2O4/c30-29(31)11-14-33(15-12-29)27(35)22-9-5-18(16-25(22)34)4-6-20-2-1-3-23(28(36)37)26(20)21-8-7-19-10-13-32-24(19)17-21/h1-3,5,7-10,13,16-17,32,34H,11-12,14-15H2,(H,36,37).
What are the key properties of 3-[2-[4-(4,4-difluoropiperidine-1-carbonyl)-3-hydroxyphenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid?
3-[2-[4-(4,4-difluoropiperidine-1-carbonyl)-3-hydroxyphenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid has a molecular weight of 500.50 g/mol, XLogP of 5.51, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4,4-difluoropiperidine-1-carbonyl)-3-hydroxyphenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid is sourced from PubChem (CID 122688569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).