5-[2-ethoxy-4-[1H-indol-7-ylmethyl(methyl)carbamoyl]phenyl]-2-fluoro-N-methylbenzamide

C27H26FN3O3 — CID 165385255

IUPAC5-[2-ethoxy-4-[1H-indol-7-ylmethyl(methyl)carbamoyl]phenyl]-2-fluoro-N-methylbenzamide
SMILESCCOc1cc(C(=O)N(C)Cc2cccc3cc[nH]c23)ccc1-c1ccc(F)c(C(=O)NC)c1
InChIInChI=1S/C27H26FN3O3/c1-4-34-24-15-19(8-10-21(24)18-9-11-23(28)22(14-18)26(32)29-2)27(33)31(3)16-20-7-5-6-17-12-13-30-25(17)20/h5-15,30H,4,16H2,1-3H3,(H,29,32)
InChIKeyCPAKSAQHGVJQPY-UHFFFAOYSA-N
MW459.52 g/mol
LogP5.00
Rot. Bonds7

About 5-[2-ethoxy-4-[1H-indol-7-ylmethyl(methyl)carbamoyl]phenyl]-2-fluoro-N-methylbenzamide

5-[2-ethoxy-4-[1H-indol-7-ylmethyl(methyl)carbamoyl]phenyl]-2-fluoro-N-methylbenzamide (PubChem CID 165385255) has the molecular formula C27H26FN3O3 and a molecular weight of 459.52 g/mol. Its IUPAC name is 5-[2-ethoxy-4-[1H-indol-7-ylmethyl(methyl)carbamoyl]phenyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name5-[2-ethoxy-4-[1H-indol-7-ylmethyl(methyl)carbamoyl]phenyl]-2-fluoro-N-methylbenzamide
PubChem CID165385255
Molecular FormulaC27H26FN3O3
Molecular Weight459.52 g/mol
Exact Mass459.20
IUPAC Name5-[2-ethoxy-4-[1H-indol-7-ylmethyl(methyl)carbamoyl]phenyl]-2-fluoro-N-methylbenzamide
SMILESCCOc1cc(C(=O)N(C)Cc2cccc3cc[nH]c23)ccc1-c1ccc(F)c(C(=O)NC)c1
InChIInChI=1S/C27H26FN3O3/c1-4-34-24-15-19(8-10-21(24)18-9-11-23(28)22(14-18)26(32)29-2)27(33)31(3)16-20-7-5-6-17-12-13-30-25(17)20/h5-15,30H,4,16H2,1-3H3,(H,29,32)
InChIKeyCPAKSAQHGVJQPY-UHFFFAOYSA-N
XLogP5.00
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-ethoxy-4-[1H-indol-7-ylmethyl(methyl)carbamoyl]phenyl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 5-[2-ethoxy-4-[1H-indol-7-ylmethyl(methyl)carbamoyl]phenyl]-2-fluoro-N-methylbenzamide (CID 165385255) is 5-[2-ethoxy-4-[1H-indol-7-ylmethyl(methyl)carbamoyl]phenyl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 5-[2-ethoxy-4-[1H-indol-7-ylmethyl(methyl)carbamoyl]phenyl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 5-[2-ethoxy-4-[1H-indol-7-ylmethyl(methyl)carbamoyl]phenyl]-2-fluoro-N-methylbenzamide is CCOc1cc(C(=O)N(C)Cc2cccc3cc[nH]c23)ccc1-c1ccc(F)c(C(=O)NC)c1.
What is the InChIKey of 5-[2-ethoxy-4-[1H-indol-7-ylmethyl(methyl)carbamoyl]phenyl]-2-fluoro-N-methylbenzamide?
The InChIKey is CPAKSAQHGVJQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3/c1-4-34-24-15-19(8-10-21(24)18-9-11-23(28)22(14-18)26(32)29-2)27(33)31(3)16-20-7-5-6-17-12-13-30-25(17)20/h5-15,30H,4,16H2,1-3H3,(H,29,32).
What are the key properties of 5-[2-ethoxy-4-[1H-indol-7-ylmethyl(methyl)carbamoyl]phenyl]-2-fluoro-N-methylbenzamide?
5-[2-ethoxy-4-[1H-indol-7-ylmethyl(methyl)carbamoyl]phenyl]-2-fluoro-N-methylbenzamide has a molecular weight of 459.52 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-ethoxy-4-[1H-indol-7-ylmethyl(methyl)carbamoyl]phenyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 165385255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).