3-[[6-fluoro-5-methoxy-2-methyl-1-(1-propylpyrazol-4-yl)indol-3-yl]carbamoylamino]benzoic acid

C24H24FN5O4 — CID 169084524

IUPAC3-[[6-fluoro-5-methoxy-2-methyl-1-(1-propylpyrazol-4-yl)indol-3-yl]carbamoylamino]benzoic acid
SMILESCCCn1cc(-n2c(C)c(NC(=O)Nc3cccc(C(=O)O)c3)c3cc(OC)c(F)cc32)cn1
InChIInChI=1S/C24H24FN5O4/c1-4-8-29-13-17(12-26-29)30-14(2)22(18-10-21(34-3)19(25)11-20(18)30)28-24(33)27-16-7-5-6-15(9-16)23(31)32/h5-7,9-13H,4,8H2,1-3H3,(H,31,32)(H2,27,28,33)
InChIKeyUDWQEJULBDAATC-UHFFFAOYSA-N
MW465.49 g/mol
LogP5.04
Rot. Bonds7

About 3-[[6-fluoro-5-methoxy-2-methyl-1-(1-propylpyrazol-4-yl)indol-3-yl]carbamoylamino]benzoic acid

3-[[6-fluoro-5-methoxy-2-methyl-1-(1-propylpyrazol-4-yl)indol-3-yl]carbamoylamino]benzoic acid (PubChem CID 169084524) has the molecular formula C24H24FN5O4 and a molecular weight of 465.49 g/mol. Its IUPAC name is 3-[[6-fluoro-5-methoxy-2-methyl-1-(1-propylpyrazol-4-yl)indol-3-yl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[[6-fluoro-5-methoxy-2-methyl-1-(1-propylpyrazol-4-yl)indol-3-yl]carbamoylamino]benzoic acid
PubChem CID169084524
Molecular FormulaC24H24FN5O4
Molecular Weight465.49 g/mol
Exact Mass465.18
IUPAC Name3-[[6-fluoro-5-methoxy-2-methyl-1-(1-propylpyrazol-4-yl)indol-3-yl]carbamoylamino]benzoic acid
SMILESCCCn1cc(-n2c(C)c(NC(=O)Nc3cccc(C(=O)O)c3)c3cc(OC)c(F)cc32)cn1
InChIInChI=1S/C24H24FN5O4/c1-4-8-29-13-17(12-26-29)30-14(2)22(18-10-21(34-3)19(25)11-20(18)30)28-24(33)27-16-7-5-6-15(9-16)23(31)32/h5-7,9-13H,4,8H2,1-3H3,(H,31,32)(H2,27,28,33)
InChIKeyUDWQEJULBDAATC-UHFFFAOYSA-N
XLogP5.04
TPSA110.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.49
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-fluoro-5-methoxy-2-methyl-1-(1-propylpyrazol-4-yl)indol-3-yl]carbamoylamino]benzoic acid?
The IUPAC name of 3-[[6-fluoro-5-methoxy-2-methyl-1-(1-propylpyrazol-4-yl)indol-3-yl]carbamoylamino]benzoic acid (CID 169084524) is 3-[[6-fluoro-5-methoxy-2-methyl-1-(1-propylpyrazol-4-yl)indol-3-yl]carbamoylamino]benzoic acid.
What is the SMILES notation for 3-[[6-fluoro-5-methoxy-2-methyl-1-(1-propylpyrazol-4-yl)indol-3-yl]carbamoylamino]benzoic acid?
The canonical SMILES for 3-[[6-fluoro-5-methoxy-2-methyl-1-(1-propylpyrazol-4-yl)indol-3-yl]carbamoylamino]benzoic acid is CCCn1cc(-n2c(C)c(NC(=O)Nc3cccc(C(=O)O)c3)c3cc(OC)c(F)cc32)cn1.
What is the InChIKey of 3-[[6-fluoro-5-methoxy-2-methyl-1-(1-propylpyrazol-4-yl)indol-3-yl]carbamoylamino]benzoic acid?
The InChIKey is UDWQEJULBDAATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O4/c1-4-8-29-13-17(12-26-29)30-14(2)22(18-10-21(34-3)19(25)11-20(18)30)28-24(33)27-16-7-5-6-15(9-16)23(31)32/h5-7,9-13H,4,8H2,1-3H3,(H,31,32)(H2,27,28,33).
What are the key properties of 3-[[6-fluoro-5-methoxy-2-methyl-1-(1-propylpyrazol-4-yl)indol-3-yl]carbamoylamino]benzoic acid?
3-[[6-fluoro-5-methoxy-2-methyl-1-(1-propylpyrazol-4-yl)indol-3-yl]carbamoylamino]benzoic acid has a molecular weight of 465.49 g/mol, XLogP of 5.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-fluoro-5-methoxy-2-methyl-1-(1-propylpyrazol-4-yl)indol-3-yl]carbamoylamino]benzoic acid is sourced from PubChem (CID 169084524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).