1-[(2,5-difluorophenyl)methyl]-5-ethynyl-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid

C24H16F2N2O3 — CID 58132522

IUPAC1-[(2,5-difluorophenyl)methyl]-5-ethynyl-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid
SMILESC#Cc1ccc2c(c1)c(-c1cccnc1OC)c(C(=O)O)n2Cc1cc(F)ccc1F
InChIInChI=1S/C24H16F2N2O3/c1-3-14-6-9-20-18(11-14)21(17-5-4-10-27-23(17)31-2)22(24(29)30)28(20)13-15-12-16(25)7-8-19(15)26/h1,4-12H,13H2,2H3,(H,29,30)
InChIKeyUDNBSGKVZGESPT-UHFFFAOYSA-N
MW418.40 g/mol
LogP4.72
Rot. Bonds5

About 1-[(2,5-difluorophenyl)methyl]-5-ethynyl-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid

1-[(2,5-difluorophenyl)methyl]-5-ethynyl-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid (PubChem CID 58132522) has the molecular formula C24H16F2N2O3 and a molecular weight of 418.40 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-5-ethynyl-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-5-ethynyl-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid
PubChem CID58132522
Molecular FormulaC24H16F2N2O3
Molecular Weight418.40 g/mol
Exact Mass418.11
IUPAC Name1-[(2,5-difluorophenyl)methyl]-5-ethynyl-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid
SMILESC#Cc1ccc2c(c1)c(-c1cccnc1OC)c(C(=O)O)n2Cc1cc(F)ccc1F
InChIInChI=1S/C24H16F2N2O3/c1-3-14-6-9-20-18(11-14)21(17-5-4-10-27-23(17)31-2)22(24(29)30)28(20)13-15-12-16(25)7-8-19(15)26/h1,4-12H,13H2,2H3,(H,29,30)
InChIKeyUDNBSGKVZGESPT-UHFFFAOYSA-N
XLogP4.72
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[(2,5-difluorophenyl)methyl]-5-ethynyl-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-5-ethynyl-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid (CID 58132522) is 1-[(2,5-difluorophenyl)methyl]-5-ethynyl-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-5-ethynyl-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-5-ethynyl-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid is C#Cc1ccc2c(c1)c(-c1cccnc1OC)c(C(=O)O)n2Cc1cc(F)ccc1F.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-5-ethynyl-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid?
The InChIKey is UDNBSGKVZGESPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F2N2O3/c1-3-14-6-9-20-18(11-14)21(17-5-4-10-27-23(17)31-2)22(24(29)30)28(20)13-15-12-16(25)7-8-19(15)26/h1,4-12H,13H2,2H3,(H,29,30).
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-5-ethynyl-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid?
1-[(2,5-difluorophenyl)methyl]-5-ethynyl-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid has a molecular weight of 418.40 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methyl]-5-ethynyl-3-(2-methoxy-3-pyridinyl)indole-2-carboxylic acid is sourced from PubChem (CID 58132522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).