2-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-4-methyl-1H-indole-6-carboxylic acid

C21H17FN4O3 — CID 167804361

IUPAC2-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-4-methyl-1H-indole-6-carboxylic acid
SMILESCc1cc(C(=O)O)cc2[nH]c(C(=O)Nc3ccn(Cc4ccc(F)cc4)n3)cc12
InChIInChI=1S/C21H17FN4O3/c1-12-8-14(21(28)29)9-17-16(12)10-18(23-17)20(27)24-19-6-7-26(25-19)11-13-2-4-15(22)5-3-13/h2-10,23H,11H2,1H3,(H,28,29)(H,24,25,27)
InChIKeyROMJFXANDNKATE-UHFFFAOYSA-N
MW392.39 g/mol
LogP3.81
Rot. Bonds5

About 2-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-4-methyl-1H-indole-6-carboxylic acid

2-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-4-methyl-1H-indole-6-carboxylic acid (PubChem CID 167804361) has the molecular formula C21H17FN4O3 and a molecular weight of 392.39 g/mol. Its IUPAC name is 2-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-4-methyl-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name2-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-4-methyl-1H-indole-6-carboxylic acid
PubChem CID167804361
Molecular FormulaC21H17FN4O3
Molecular Weight392.39 g/mol
Exact Mass392.13
IUPAC Name2-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-4-methyl-1H-indole-6-carboxylic acid
SMILESCc1cc(C(=O)O)cc2[nH]c(C(=O)Nc3ccn(Cc4ccc(F)cc4)n3)cc12
InChIInChI=1S/C21H17FN4O3/c1-12-8-14(21(28)29)9-17-16(12)10-18(23-17)20(27)24-19-6-7-26(25-19)11-13-2-4-15(22)5-3-13/h2-10,23H,11H2,1H3,(H,28,29)(H,24,25,27)
InChIKeyROMJFXANDNKATE-UHFFFAOYSA-N
XLogP3.81
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-4-methyl-1H-indole-6-carboxylic acid?
The IUPAC name of 2-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-4-methyl-1H-indole-6-carboxylic acid (CID 167804361) is 2-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-4-methyl-1H-indole-6-carboxylic acid.
What is the SMILES notation for 2-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-4-methyl-1H-indole-6-carboxylic acid?
The canonical SMILES for 2-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-4-methyl-1H-indole-6-carboxylic acid is Cc1cc(C(=O)O)cc2[nH]c(C(=O)Nc3ccn(Cc4ccc(F)cc4)n3)cc12.
What is the InChIKey of 2-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-4-methyl-1H-indole-6-carboxylic acid?
The InChIKey is ROMJFXANDNKATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O3/c1-12-8-14(21(28)29)9-17-16(12)10-18(23-17)20(27)24-19-6-7-26(25-19)11-13-2-4-15(22)5-3-13/h2-10,23H,11H2,1H3,(H,28,29)(H,24,25,27).
What are the key properties of 2-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-4-methyl-1H-indole-6-carboxylic acid?
2-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-4-methyl-1H-indole-6-carboxylic acid has a molecular weight of 392.39 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-4-methyl-1H-indole-6-carboxylic acid is sourced from PubChem (CID 167804361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).