(2S)-2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide

C20H17ClF2N2O4 — CID 69488635

IUPAC(2S)-2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide
SMILESCc1c([C@H](C)C(=O)NCO)c2c(F)c(O)ccc2n1C(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C20H17ClF2N2O4/c1-9(19(28)24-8-26)16-10(2)25(14-5-6-15(27)18(23)17(14)16)20(29)11-3-4-12(21)13(22)7-11/h3-7,9,26-27H,8H2,1-2H3,(H,24,28)/t9-/m0/s1
InChIKeyBMZOLPWORMMILR-VIFPVBQESA-N
MW422.82 g/mol
LogP3.44
Rot. Bonds4

About (2S)-2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide

(2S)-2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide (PubChem CID 69488635) has the molecular formula C20H17ClF2N2O4 and a molecular weight of 422.82 g/mol. Its IUPAC name is (2S)-2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide
PubChem CID69488635
Molecular FormulaC20H17ClF2N2O4
Molecular Weight422.82 g/mol
Exact Mass422.08
IUPAC Name(2S)-2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide
SMILESCc1c([C@H](C)C(=O)NCO)c2c(F)c(O)ccc2n1C(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C20H17ClF2N2O4/c1-9(19(28)24-8-26)16-10(2)25(14-5-6-15(27)18(23)17(14)16)20(29)11-3-4-12(21)13(22)7-11/h3-7,9,26-27H,8H2,1-2H3,(H,24,28)/t9-/m0/s1
InChIKeyBMZOLPWORMMILR-VIFPVBQESA-N
XLogP3.44
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.82
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide
CID 69488633
(2R)-2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-methylpropanamide
CID 69485069
(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
methyl 2-[1-(4-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate
CID 91420812
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
(2S)-2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-N-methylpropanamide
CID 69488214
(2S)-2-[1-(4-chloro-3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanamide
CID 69488919
(2R)-2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-N-methylpropanamide
CID 69487605
propan-2-yl 2-[1-(4-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 91359129
(2S)-2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-(hydroxymethyl)propanamide
CID 69485163

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide?
The IUPAC name of (2S)-2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide (CID 69488635) is (2S)-2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide.
What is the SMILES notation for (2S)-2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide?
The canonical SMILES for (2S)-2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide is Cc1c([C@H](C)C(=O)NCO)c2c(F)c(O)ccc2n1C(=O)c1ccc(Cl)c(F)c1.
What is the InChIKey of (2S)-2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide?
The InChIKey is BMZOLPWORMMILR-VIFPVBQESA-N. The full InChI is InChI=1S/C20H17ClF2N2O4/c1-9(19(28)24-8-26)16-10(2)25(14-5-6-15(27)18(23)17(14)16)20(29)11-3-4-12(21)13(22)7-11/h3-7,9,26-27H,8H2,1-2H3,(H,24,28)/t9-/m0/s1.
What are the key properties of (2S)-2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide?
(2S)-2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide has a molecular weight of 422.82 g/mol, XLogP of 3.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide is sourced from PubChem (CID 69488635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).