5-fluoro-2-methylbenzamide;1-[2-[2-(methylamino)propanoylamino]-2-(2-phenylmethoxyphenyl)acetyl]-2,3-dihydroindole-2-carboxylic acid;hydrochloride

C36H38ClFN4O6 — CID 174759604

IUPAC5-fluoro-2-methylbenzamide;1-[2-[2-(methylamino)propanoylamino]-2-(2-phenylmethoxyphenyl)acetyl]-2,3-dihydroindole-2-carboxylic acid;hydrochloride
SMILESCNC(C)C(=O)NC(C(=O)N1c2ccccc2CC1C(=O)O)c1ccccc1OCc1ccccc1.Cc1ccc(F)cc1C(N)=O.Cl
InChIInChI=1S/C28H29N3O5.C8H8FNO.ClH/c1-18(29-2)26(32)30-25(21-13-7-9-15-24(21)36-17-19-10-4-3-5-11-19)27(33)31-22-14-8-6-12-20(22)16-23(31)28(34)35;1-5-2-3-6(9)4-7(5)8(10)11;/h3-15,18,23,25,29H,16-17H2,1-2H3,(H,30,32)(H,34,35);2-4H,1H3,(H2,10,11);1H
InChIKeySUMSPZKPSMGOBD-UHFFFAOYSA-N
MW677.17 g/mol
LogP4.73
Rot. Bonds10

About 5-fluoro-2-methylbenzamide;1-[2-[2-(methylamino)propanoylamino]-2-(2-phenylmethoxyphenyl)acetyl]-2,3-dihydroindole-2-carboxylic acid;hydrochloride

5-fluoro-2-methylbenzamide;1-[2-[2-(methylamino)propanoylamino]-2-(2-phenylmethoxyphenyl)acetyl]-2,3-dihydroindole-2-carboxylic acid;hydrochloride (PubChem CID 174759604) has the molecular formula C36H38ClFN4O6 and a molecular weight of 677.17 g/mol. Its IUPAC name is 5-fluoro-2-methylbenzamide;1-[2-[2-(methylamino)propanoylamino]-2-(2-phenylmethoxyphenyl)acetyl]-2,3-dihydroindole-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name5-fluoro-2-methylbenzamide;1-[2-[2-(methylamino)propanoylamino]-2-(2-phenylmethoxyphenyl)acetyl]-2,3-dihydroindole-2-carboxylic acid;hydrochloride
PubChem CID174759604
Molecular FormulaC36H38ClFN4O6
Molecular Weight677.17 g/mol
Exact Mass676.25
IUPAC Name5-fluoro-2-methylbenzamide;1-[2-[2-(methylamino)propanoylamino]-2-(2-phenylmethoxyphenyl)acetyl]-2,3-dihydroindole-2-carboxylic acid;hydrochloride
SMILESCNC(C)C(=O)NC(C(=O)N1c2ccccc2CC1C(=O)O)c1ccccc1OCc1ccccc1.Cc1ccc(F)cc1C(N)=O.Cl
InChIInChI=1S/C28H29N3O5.C8H8FNO.ClH/c1-18(29-2)26(32)30-25(21-13-7-9-15-24(21)36-17-19-10-4-3-5-11-19)27(33)31-22-14-8-6-12-20(22)16-23(31)28(34)35;1-5-2-3-6(9)4-7(5)8(10)11;/h3-15,18,23,25,29H,16-17H2,1-2H3,(H,30,32)(H,34,35);2-4H,1H3,(H2,10,11);1H
InChIKeySUMSPZKPSMGOBD-UHFFFAOYSA-N
XLogP4.73
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.17
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methylbenzamide;1-[2-[2-(methylamino)propanoylamino]-2-(2-phenylmethoxyphenyl)acetyl]-2,3-dihydroindole-2-carboxylic acid;hydrochloride?
The IUPAC name of 5-fluoro-2-methylbenzamide;1-[2-[2-(methylamino)propanoylamino]-2-(2-phenylmethoxyphenyl)acetyl]-2,3-dihydroindole-2-carboxylic acid;hydrochloride (CID 174759604) is 5-fluoro-2-methylbenzamide;1-[2-[2-(methylamino)propanoylamino]-2-(2-phenylmethoxyphenyl)acetyl]-2,3-dihydroindole-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 5-fluoro-2-methylbenzamide;1-[2-[2-(methylamino)propanoylamino]-2-(2-phenylmethoxyphenyl)acetyl]-2,3-dihydroindole-2-carboxylic acid;hydrochloride?
The canonical SMILES for 5-fluoro-2-methylbenzamide;1-[2-[2-(methylamino)propanoylamino]-2-(2-phenylmethoxyphenyl)acetyl]-2,3-dihydroindole-2-carboxylic acid;hydrochloride is CNC(C)C(=O)NC(C(=O)N1c2ccccc2CC1C(=O)O)c1ccccc1OCc1ccccc1.Cc1ccc(F)cc1C(N)=O.Cl.
What is the InChIKey of 5-fluoro-2-methylbenzamide;1-[2-[2-(methylamino)propanoylamino]-2-(2-phenylmethoxyphenyl)acetyl]-2,3-dihydroindole-2-carboxylic acid;hydrochloride?
The InChIKey is SUMSPZKPSMGOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5.C8H8FNO.ClH/c1-18(29-2)26(32)30-25(21-13-7-9-15-24(21)36-17-19-10-4-3-5-11-19)27(33)31-22-14-8-6-12-20(22)16-23(31)28(34)35;1-5-2-3-6(9)4-7(5)8(10)11;/h3-15,18,23,25,29H,16-17H2,1-2H3,(H,30,32)(H,34,35);2-4H,1H3,(H2,10,11);1H.
What are the key properties of 5-fluoro-2-methylbenzamide;1-[2-[2-(methylamino)propanoylamino]-2-(2-phenylmethoxyphenyl)acetyl]-2,3-dihydroindole-2-carboxylic acid;hydrochloride?
5-fluoro-2-methylbenzamide;1-[2-[2-(methylamino)propanoylamino]-2-(2-phenylmethoxyphenyl)acetyl]-2,3-dihydroindole-2-carboxylic acid;hydrochloride has a molecular weight of 677.17 g/mol, XLogP of 4.73, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methylbenzamide;1-[2-[2-(methylamino)propanoylamino]-2-(2-phenylmethoxyphenyl)acetyl]-2,3-dihydroindole-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 174759604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).