2-chloro-4-[3-[[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]carbamoyl]-4-propoxyphenyl]benzamide

C28H27ClFN3O4 — CID 58832065

IUPAC2-chloro-4-[3-[[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]carbamoyl]-4-propoxyphenyl]benzamide
SMILESCCCOc1ccc(-c2ccc(C(N)=O)c(Cl)c2)cc1C(=O)NC(CO)Cc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C28H27ClFN3O4/c1-2-9-37-26-8-4-16(17-3-6-21(27(31)35)24(29)12-17)11-23(26)28(36)33-20(15-34)10-18-14-32-25-7-5-19(30)13-22(18)25/h3-8,11-14,20,32,34H,2,9-10,15H2,1H3,(H2,31,35)(H,33,36)
InChIKeyNQGJXELIOQUPMS-UHFFFAOYSA-N
MW523.99 g/mol
LogP4.85
Rot. Bonds10

About 2-chloro-4-[3-[[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]carbamoyl]-4-propoxyphenyl]benzamide

2-chloro-4-[3-[[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]carbamoyl]-4-propoxyphenyl]benzamide (PubChem CID 58832065) has the molecular formula C28H27ClFN3O4 and a molecular weight of 523.99 g/mol. Its IUPAC name is 2-chloro-4-[3-[[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]carbamoyl]-4-propoxyphenyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-[3-[[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]carbamoyl]-4-propoxyphenyl]benzamide
PubChem CID58832065
Molecular FormulaC28H27ClFN3O4
Molecular Weight523.99 g/mol
Exact Mass523.17
IUPAC Name2-chloro-4-[3-[[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]carbamoyl]-4-propoxyphenyl]benzamide
SMILESCCCOc1ccc(-c2ccc(C(N)=O)c(Cl)c2)cc1C(=O)NC(CO)Cc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C28H27ClFN3O4/c1-2-9-37-26-8-4-16(17-3-6-21(27(31)35)24(29)12-17)11-23(26)28(36)33-20(15-34)10-18-14-32-25-7-5-19(30)13-22(18)25/h3-8,11-14,20,32,34H,2,9-10,15H2,1H3,(H2,31,35)(H,33,36)
InChIKeyNQGJXELIOQUPMS-UHFFFAOYSA-N
XLogP4.85
TPSA117.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.99
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-5-(4-methylphenyl)-2-propoxybenzamide
CID 71214868
N-[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-5-[4-(methylcarbamoyl)phenyl]-2-propoxybenzamide
CID 58832166
2-ethoxy-5-(3-fluoro-4-propoxyphenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 58832069
5-(6-fluoro-5-methyl-3-pyridinyl)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propoxybenzamide
CID 71204912
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
4-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propoxyphenyl]benzoic acid;molecular hydrogen
CID 162055148
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 2-chloro-4-[3-[[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]carbamoyl]-4-propoxyphenyl]benzamide?
The IUPAC name of 2-chloro-4-[3-[[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]carbamoyl]-4-propoxyphenyl]benzamide (CID 58832065) is 2-chloro-4-[3-[[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]carbamoyl]-4-propoxyphenyl]benzamide.
What is the SMILES notation for 2-chloro-4-[3-[[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]carbamoyl]-4-propoxyphenyl]benzamide?
The canonical SMILES for 2-chloro-4-[3-[[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]carbamoyl]-4-propoxyphenyl]benzamide is CCCOc1ccc(-c2ccc(C(N)=O)c(Cl)c2)cc1C(=O)NC(CO)Cc1c[nH]c2ccc(F)cc12.
What is the InChIKey of 2-chloro-4-[3-[[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]carbamoyl]-4-propoxyphenyl]benzamide?
The InChIKey is NQGJXELIOQUPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN3O4/c1-2-9-37-26-8-4-16(17-3-6-21(27(31)35)24(29)12-17)11-23(26)28(36)33-20(15-34)10-18-14-32-25-7-5-19(30)13-22(18)25/h3-8,11-14,20,32,34H,2,9-10,15H2,1H3,(H2,31,35)(H,33,36).
What are the key properties of 2-chloro-4-[3-[[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]carbamoyl]-4-propoxyphenyl]benzamide?
2-chloro-4-[3-[[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]carbamoyl]-4-propoxyphenyl]benzamide has a molecular weight of 523.99 g/mol, XLogP of 4.85, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-[[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]carbamoyl]-4-propoxyphenyl]benzamide is sourced from PubChem (CID 58832065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).