methyl 2-[1-(4-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate

C20H17ClFNO4 — CID 91420812

IUPACmethyl 2-[1-(4-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate
SMILESCOC(=O)C(C)c1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(O)c(F)c12
InChIInChI=1S/C20H17ClFNO4/c1-10(20(26)27-3)16-11(2)23(14-8-9-15(24)18(22)17(14)16)19(25)12-4-6-13(21)7-5-12/h4-10,24H,1-3H3
InChIKeyNGQHABSKNNQVQR-UHFFFAOYSA-N
MW389.81 g/mol
LogP4.41
Rot. Bonds3

About methyl 2-[1-(4-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate

methyl 2-[1-(4-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate (PubChem CID 91420812) has the molecular formula C20H17ClFNO4 and a molecular weight of 389.81 g/mol. Its IUPAC name is methyl 2-[1-(4-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[1-(4-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate
PubChem CID91420812
Molecular FormulaC20H17ClFNO4
Molecular Weight389.81 g/mol
Exact Mass389.08
IUPAC Namemethyl 2-[1-(4-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate
SMILESCOC(=O)C(C)c1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(O)c(F)c12
InChIInChI=1S/C20H17ClFNO4/c1-10(20(26)27-3)16-11(2)23(14-8-9-15(24)18(22)17(14)16)19(25)12-4-6-13(21)7-5-12/h4-10,24H,1-3H3
InChIKeyNGQHABSKNNQVQR-UHFFFAOYSA-N
XLogP4.41
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.81
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-methylpropanamide
CID 69485069
propan-2-yl 2-[1-(4-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 91359129
(2R)-2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide
CID 69488633
(2S)-2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide
CID 69488635
propan-2-yl (2S)-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate
CID 69487810
(2R)-2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-N-methylpropanamide
CID 69487605
2-[[(2R)-2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]propanoyl]amino]acetic acid
CID 69488349
3-[2-[1-(2,3-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid
CID 69487844
2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]butanamide
CID 90772220
(2S)-2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-N-methylpropanamide
CID 69488214
(2R)-2-[1-(4-chloro-3-fluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]propanoic acid
CID 69487975
(2R)-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide
CID 69485260

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate?
The IUPAC name of methyl 2-[1-(4-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate (CID 91420812) is methyl 2-[1-(4-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate.
What is the SMILES notation for methyl 2-[1-(4-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate?
The canonical SMILES for methyl 2-[1-(4-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate is COC(=O)C(C)c1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(O)c(F)c12.
What is the InChIKey of methyl 2-[1-(4-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate?
The InChIKey is NGQHABSKNNQVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFNO4/c1-10(20(26)27-3)16-11(2)23(14-8-9-15(24)18(22)17(14)16)19(25)12-4-6-13(21)7-5-12/h4-10,24H,1-3H3.
What are the key properties of methyl 2-[1-(4-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate?
methyl 2-[1-(4-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate has a molecular weight of 389.81 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate is sourced from PubChem (CID 91420812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).