3-ethoxy-4-(4-fluoro-3-propanoylphenyl)-N-(1H-indazol-4-ylmethyl)-N-methylbenzamide

C27H26FN3O3 — CID 167606858

IUPAC3-ethoxy-4-(4-fluoro-3-propanoylphenyl)-N-(1H-indazol-4-ylmethyl)-N-methylbenzamide
SMILESCCOc1cc(C(=O)N(C)Cc2cccc3[nH]ncc23)ccc1-c1ccc(F)c(C(=O)CC)c1
InChIInChI=1S/C27H26FN3O3/c1-4-25(32)21-13-17(10-12-23(21)28)20-11-9-18(14-26(20)34-5-2)27(33)31(3)16-19-7-6-8-24-22(19)15-29-30-24/h6-15H,4-5,16H2,1-3H3,(H,29,30)
InChIKeyQDNNYRKFHFFBQT-UHFFFAOYSA-N
MW459.52 g/mol
LogP5.63
Rot. Bonds8

About 3-ethoxy-4-(4-fluoro-3-propanoylphenyl)-N-(1H-indazol-4-ylmethyl)-N-methylbenzamide

3-ethoxy-4-(4-fluoro-3-propanoylphenyl)-N-(1H-indazol-4-ylmethyl)-N-methylbenzamide (PubChem CID 167606858) has the molecular formula C27H26FN3O3 and a molecular weight of 459.52 g/mol. Its IUPAC name is 3-ethoxy-4-(4-fluoro-3-propanoylphenyl)-N-(1H-indazol-4-ylmethyl)-N-methylbenzamide.

Molecular Properties

Compound Name3-ethoxy-4-(4-fluoro-3-propanoylphenyl)-N-(1H-indazol-4-ylmethyl)-N-methylbenzamide
PubChem CID167606858
Molecular FormulaC27H26FN3O3
Molecular Weight459.52 g/mol
Exact Mass459.20
IUPAC Name3-ethoxy-4-(4-fluoro-3-propanoylphenyl)-N-(1H-indazol-4-ylmethyl)-N-methylbenzamide
SMILESCCOc1cc(C(=O)N(C)Cc2cccc3[nH]ncc23)ccc1-c1ccc(F)c(C(=O)CC)c1
InChIInChI=1S/C27H26FN3O3/c1-4-25(32)21-13-17(10-12-23(21)28)20-11-9-18(14-26(20)34-5-2)27(33)31(3)16-19-7-6-8-24-22(19)15-29-30-24/h6-15H,4-5,16H2,1-3H3,(H,29,30)
InChIKeyQDNNYRKFHFFBQT-UHFFFAOYSA-N
XLogP5.63
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-(4-fluoro-3-propanoylphenyl)-N-(1H-indazol-4-ylmethyl)-N-methylbenzamide?
The IUPAC name of 3-ethoxy-4-(4-fluoro-3-propanoylphenyl)-N-(1H-indazol-4-ylmethyl)-N-methylbenzamide (CID 167606858) is 3-ethoxy-4-(4-fluoro-3-propanoylphenyl)-N-(1H-indazol-4-ylmethyl)-N-methylbenzamide.
What is the SMILES notation for 3-ethoxy-4-(4-fluoro-3-propanoylphenyl)-N-(1H-indazol-4-ylmethyl)-N-methylbenzamide?
The canonical SMILES for 3-ethoxy-4-(4-fluoro-3-propanoylphenyl)-N-(1H-indazol-4-ylmethyl)-N-methylbenzamide is CCOc1cc(C(=O)N(C)Cc2cccc3[nH]ncc23)ccc1-c1ccc(F)c(C(=O)CC)c1.
What is the InChIKey of 3-ethoxy-4-(4-fluoro-3-propanoylphenyl)-N-(1H-indazol-4-ylmethyl)-N-methylbenzamide?
The InChIKey is QDNNYRKFHFFBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3/c1-4-25(32)21-13-17(10-12-23(21)28)20-11-9-18(14-26(20)34-5-2)27(33)31(3)16-19-7-6-8-24-22(19)15-29-30-24/h6-15H,4-5,16H2,1-3H3,(H,29,30).
What are the key properties of 3-ethoxy-4-(4-fluoro-3-propanoylphenyl)-N-(1H-indazol-4-ylmethyl)-N-methylbenzamide?
3-ethoxy-4-(4-fluoro-3-propanoylphenyl)-N-(1H-indazol-4-ylmethyl)-N-methylbenzamide has a molecular weight of 459.52 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-(4-fluoro-3-propanoylphenyl)-N-(1H-indazol-4-ylmethyl)-N-methylbenzamide is sourced from PubChem (CID 167606858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).