1-[(2,4-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indole-2-carboxylic acid

C26H22F2N2O3 — CID 58132423

IUPAC1-[(2,4-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indole-2-carboxylic acid
SMILESCOc1ncccc1-c1c(C(=O)O)n(Cc2ccc(F)cc2F)c2ccc([C@H]3C[C@H]3C)cc12
InChIInChI=1S/C26H22F2N2O3/c1-14-10-19(14)15-6-8-22-20(11-15)23(18-4-3-9-29-25(18)33-2)24(26(31)32)30(22)13-16-5-7-17(27)12-21(16)28/h3-9,11-12,14,19H,10,13H2,1-2H3,(H,31,32)/t14-,19+/m1/s1
InChIKeyMAHOZDJMIDLGQJ-KUHUBIRLSA-N
MW448.47 g/mol
LogP5.86
Rot. Bonds6

About 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indole-2-carboxylic acid

1-[(2,4-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indole-2-carboxylic acid (PubChem CID 58132423) has the molecular formula C26H22F2N2O3 and a molecular weight of 448.47 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indole-2-carboxylic acid
PubChem CID58132423
Molecular FormulaC26H22F2N2O3
Molecular Weight448.47 g/mol
Exact Mass448.16
IUPAC Name1-[(2,4-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indole-2-carboxylic acid
SMILESCOc1ncccc1-c1c(C(=O)O)n(Cc2ccc(F)cc2F)c2ccc([C@H]3C[C@H]3C)cc12
InChIInChI=1S/C26H22F2N2O3/c1-14-10-19(14)15-6-8-22-20(11-15)23(18-4-3-9-29-25(18)33-2)24(26(31)32)30(22)13-16-5-7-17(27)12-21(16)28/h3-9,11-12,14,19H,10,13H2,1-2H3,(H,31,32)/t14-,19+/m1/s1
InChIKeyMAHOZDJMIDLGQJ-KUHUBIRLSA-N
XLogP5.86
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.47
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indole-2-carboxylic acid?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indole-2-carboxylic acid (CID 58132423) is 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indole-2-carboxylic acid?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indole-2-carboxylic acid is COc1ncccc1-c1c(C(=O)O)n(Cc2ccc(F)cc2F)c2ccc([C@H]3C[C@H]3C)cc12.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indole-2-carboxylic acid?
The InChIKey is MAHOZDJMIDLGQJ-KUHUBIRLSA-N. The full InChI is InChI=1S/C26H22F2N2O3/c1-14-10-19(14)15-6-8-22-20(11-15)23(18-4-3-9-29-25(18)33-2)24(26(31)32)30(22)13-16-5-7-17(27)12-21(16)28/h3-9,11-12,14,19H,10,13H2,1-2H3,(H,31,32)/t14-,19+/m1/s1.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indole-2-carboxylic acid?
1-[(2,4-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indole-2-carboxylic acid has a molecular weight of 448.47 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(1S,2R)-2-methylcyclopropyl]indole-2-carboxylic acid is sourced from PubChem (CID 58132423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).