2-[1-[[4-[(1-benzylindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

C30H27FN4O3 — CID 59054505

IUPAC2-[1-[[4-[(1-benzylindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NC(=O)c3cc4ccccc4n3Cc3ccccc3)cc2F)c(C)c1CC(=O)O
InChIInChI=1S/C30H27FN4O3/c1-19-25(16-29(36)37)20(2)35(33-19)18-23-12-13-24(15-26(23)31)32-30(38)28-14-22-10-6-7-11-27(22)34(28)17-21-8-4-3-5-9-21/h3-15H,16-18H2,1-2H3,(H,32,38)(H,36,37)
InChIKeyTVECYMUPQLGJFU-UHFFFAOYSA-N
MW510.57 g/mol
LogP5.57
Rot. Bonds8

About 2-[1-[[4-[(1-benzylindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[[4-[(1-benzylindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 59054505) has the molecular formula C30H27FN4O3 and a molecular weight of 510.57 g/mol. Its IUPAC name is 2-[1-[[4-[(1-benzylindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[(1-benzylindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID59054505
Molecular FormulaC30H27FN4O3
Molecular Weight510.57 g/mol
Exact Mass510.21
IUPAC Name2-[1-[[4-[(1-benzylindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NC(=O)c3cc4ccccc4n3Cc3ccccc3)cc2F)c(C)c1CC(=O)O
InChIInChI=1S/C30H27FN4O3/c1-19-25(16-29(36)37)20(2)35(33-19)18-23-12-13-24(15-26(23)31)32-30(38)28-14-22-10-6-7-11-27(22)34(28)17-21-8-4-3-5-9-21/h3-15H,16-18H2,1-2H3,(H,32,38)(H,36,37)
InChIKeyTVECYMUPQLGJFU-UHFFFAOYSA-N
XLogP5.57
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.57
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[(1-benzylindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[(1-benzylindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 59054505) is 2-[1-[[4-[(1-benzylindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[(1-benzylindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[(1-benzylindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(NC(=O)c3cc4ccccc4n3Cc3ccccc3)cc2F)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-[(1-benzylindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is TVECYMUPQLGJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O3/c1-19-25(16-29(36)37)20(2)35(33-19)18-23-12-13-24(15-26(23)31)32-30(38)28-14-22-10-6-7-11-27(22)34(28)17-21-8-4-3-5-9-21/h3-15H,16-18H2,1-2H3,(H,32,38)(H,36,37).
What are the key properties of 2-[1-[[4-[(1-benzylindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[4-[(1-benzylindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 510.57 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[(1-benzylindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 59054505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).