5-[[1-(1-ethylpyrazol-4-yl)-5-methoxy-2-methylindol-3-yl]carbamoylamino]-2-fluorobenzoic acid

C23H22FN5O4 — CID 169084514

IUPAC5-[[1-(1-ethylpyrazol-4-yl)-5-methoxy-2-methylindol-3-yl]carbamoylamino]-2-fluorobenzoic acid
SMILESCCn1cc(-n2c(C)c(NC(=O)Nc3ccc(F)c(C(=O)O)c3)c3cc(OC)ccc32)cn1
InChIInChI=1S/C23H22FN5O4/c1-4-28-12-15(11-25-28)29-13(2)21(18-10-16(33-3)6-8-20(18)29)27-23(32)26-14-5-7-19(24)17(9-14)22(30)31/h5-12H,4H2,1-3H3,(H,30,31)(H2,26,27,32)
InChIKeyKVOSPZFDMVARBG-UHFFFAOYSA-N
MW451.46 g/mol
LogP4.65
Rot. Bonds6

About 5-[[1-(1-ethylpyrazol-4-yl)-5-methoxy-2-methylindol-3-yl]carbamoylamino]-2-fluorobenzoic acid

5-[[1-(1-ethylpyrazol-4-yl)-5-methoxy-2-methylindol-3-yl]carbamoylamino]-2-fluorobenzoic acid (PubChem CID 169084514) has the molecular formula C23H22FN5O4 and a molecular weight of 451.46 g/mol. Its IUPAC name is 5-[[1-(1-ethylpyrazol-4-yl)-5-methoxy-2-methylindol-3-yl]carbamoylamino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[[1-(1-ethylpyrazol-4-yl)-5-methoxy-2-methylindol-3-yl]carbamoylamino]-2-fluorobenzoic acid
PubChem CID169084514
Molecular FormulaC23H22FN5O4
Molecular Weight451.46 g/mol
Exact Mass451.17
IUPAC Name5-[[1-(1-ethylpyrazol-4-yl)-5-methoxy-2-methylindol-3-yl]carbamoylamino]-2-fluorobenzoic acid
SMILESCCn1cc(-n2c(C)c(NC(=O)Nc3ccc(F)c(C(=O)O)c3)c3cc(OC)ccc32)cn1
InChIInChI=1S/C23H22FN5O4/c1-4-28-12-15(11-25-28)29-13(2)21(18-10-16(33-3)6-8-20(18)29)27-23(32)26-14-5-7-19(24)17(9-14)22(30)31/h5-12H,4H2,1-3H3,(H,30,31)(H2,26,27,32)
InChIKeyKVOSPZFDMVARBG-UHFFFAOYSA-N
XLogP4.65
TPSA110.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(1-ethylpyrazol-4-yl)-5-methoxy-2-methylindol-3-yl]carbamoylamino]-2-fluorobenzoic acid?
The IUPAC name of 5-[[1-(1-ethylpyrazol-4-yl)-5-methoxy-2-methylindol-3-yl]carbamoylamino]-2-fluorobenzoic acid (CID 169084514) is 5-[[1-(1-ethylpyrazol-4-yl)-5-methoxy-2-methylindol-3-yl]carbamoylamino]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[[1-(1-ethylpyrazol-4-yl)-5-methoxy-2-methylindol-3-yl]carbamoylamino]-2-fluorobenzoic acid?
The canonical SMILES for 5-[[1-(1-ethylpyrazol-4-yl)-5-methoxy-2-methylindol-3-yl]carbamoylamino]-2-fluorobenzoic acid is CCn1cc(-n2c(C)c(NC(=O)Nc3ccc(F)c(C(=O)O)c3)c3cc(OC)ccc32)cn1.
What is the InChIKey of 5-[[1-(1-ethylpyrazol-4-yl)-5-methoxy-2-methylindol-3-yl]carbamoylamino]-2-fluorobenzoic acid?
The InChIKey is KVOSPZFDMVARBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O4/c1-4-28-12-15(11-25-28)29-13(2)21(18-10-16(33-3)6-8-20(18)29)27-23(32)26-14-5-7-19(24)17(9-14)22(30)31/h5-12H,4H2,1-3H3,(H,30,31)(H2,26,27,32).
What are the key properties of 5-[[1-(1-ethylpyrazol-4-yl)-5-methoxy-2-methylindol-3-yl]carbamoylamino]-2-fluorobenzoic acid?
5-[[1-(1-ethylpyrazol-4-yl)-5-methoxy-2-methylindol-3-yl]carbamoylamino]-2-fluorobenzoic acid has a molecular weight of 451.46 g/mol, XLogP of 4.65, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(1-ethylpyrazol-4-yl)-5-methoxy-2-methylindol-3-yl]carbamoylamino]-2-fluorobenzoic acid is sourced from PubChem (CID 169084514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).