N-[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-5-(4-methylphenyl)-2-propoxybenzamide

C28H29FN2O3 — CID 71214868

IUPACN-[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-5-(4-methylphenyl)-2-propoxybenzamide
SMILESCCCOc1ccc(-c2ccc(C)cc2)cc1C(=O)NC(CO)Cc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C28H29FN2O3/c1-3-12-34-27-11-8-20(19-6-4-18(2)5-7-19)14-25(27)28(33)31-23(17-32)13-21-16-30-26-10-9-22(29)15-24(21)26/h4-11,14-16,23,30,32H,3,12-13,17H2,1-2H3,(H,31,33)
InChIKeyKBXRCTFJGQGGQZ-UHFFFAOYSA-N
MW460.55 g/mol
LogP5.40
Rot. Bonds9

About N-[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-5-(4-methylphenyl)-2-propoxybenzamide

N-[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-5-(4-methylphenyl)-2-propoxybenzamide (PubChem CID 71214868) has the molecular formula C28H29FN2O3 and a molecular weight of 460.55 g/mol. Its IUPAC name is N-[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-5-(4-methylphenyl)-2-propoxybenzamide.

Molecular Properties

Compound NameN-[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-5-(4-methylphenyl)-2-propoxybenzamide
PubChem CID71214868
Molecular FormulaC28H29FN2O3
Molecular Weight460.55 g/mol
Exact Mass460.22
IUPAC NameN-[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-5-(4-methylphenyl)-2-propoxybenzamide
SMILESCCCOc1ccc(-c2ccc(C)cc2)cc1C(=O)NC(CO)Cc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C28H29FN2O3/c1-3-12-34-27-11-8-20(19-6-4-18(2)5-7-19)14-25(27)28(33)31-23(17-32)13-21-16-30-26-10-9-22(29)15-24(21)26/h4-11,14-16,23,30,32H,3,12-13,17H2,1-2H3,(H,31,33)
InChIKeyKBXRCTFJGQGGQZ-UHFFFAOYSA-N
XLogP5.40
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.55
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-5-[4-(methylcarbamoyl)phenyl]-2-propoxybenzamide
CID 58832166
2-chloro-4-[3-[[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]carbamoyl]-4-propoxyphenyl]benzamide
CID 58832065
5-(6-fluoro-5-methyl-3-pyridinyl)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propoxybenzamide
CID 71204912
2-ethoxy-5-(3-fluoro-4-propoxyphenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 58832069
4-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propoxyphenyl]benzoic acid;molecular hydrogen
CID 162055148
5-[3,5-bis(trifluoromethyl)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propoxybenzamide
CID 58832137
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[3-(hydroxymethyl)phenyl]-2-propoxybenzamide
CID 58832033
5-(2,3-difluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propoxybenzamide
CID 58832141
N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(3-methylsulfonylphenyl)-2-propoxybenzamide
CID 71206131
5-(2-fluoro-5-methoxyphenyl)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propoxybenzamide
CID 159935743
5-(5-ethoxy-2-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propoxybenzamide
CID 58832154
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propoxy-5-quinolin-6-ylbenzamide
CID 58831865

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-5-(4-methylphenyl)-2-propoxybenzamide?
The IUPAC name of N-[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-5-(4-methylphenyl)-2-propoxybenzamide (CID 71214868) is N-[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-5-(4-methylphenyl)-2-propoxybenzamide.
What is the SMILES notation for N-[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-5-(4-methylphenyl)-2-propoxybenzamide?
The canonical SMILES for N-[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-5-(4-methylphenyl)-2-propoxybenzamide is CCCOc1ccc(-c2ccc(C)cc2)cc1C(=O)NC(CO)Cc1c[nH]c2ccc(F)cc12.
What is the InChIKey of N-[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-5-(4-methylphenyl)-2-propoxybenzamide?
The InChIKey is KBXRCTFJGQGGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O3/c1-3-12-34-27-11-8-20(19-6-4-18(2)5-7-19)14-25(27)28(33)31-23(17-32)13-21-16-30-26-10-9-22(29)15-24(21)26/h4-11,14-16,23,30,32H,3,12-13,17H2,1-2H3,(H,31,33).
What are the key properties of N-[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-5-(4-methylphenyl)-2-propoxybenzamide?
N-[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-5-(4-methylphenyl)-2-propoxybenzamide has a molecular weight of 460.55 g/mol, XLogP of 5.40, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-5-(4-methylphenyl)-2-propoxybenzamide is sourced from PubChem (CID 71214868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).