(2R)-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide

C20H18ClFN2O4 — CID 69485260

IUPAC(2R)-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide
SMILESCc1c([C@@H](C)C(=O)NCO)c2cc(O)c(F)cc2n1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClFN2O4/c1-10(19(27)23-9-25)18-11(2)24(16-8-15(22)17(26)7-14(16)18)20(28)12-3-5-13(21)6-4-12/h3-8,10,25-26H,9H2,1-2H3,(H,23,27)/t10-/m1/s1
InChIKeyCSBWXHJZBYQTBQ-SNVBAGLBSA-N
MW404.83 g/mol
LogP3.31
Rot. Bonds4

About (2R)-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide

(2R)-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide (PubChem CID 69485260) has the molecular formula C20H18ClFN2O4 and a molecular weight of 404.83 g/mol. Its IUPAC name is (2R)-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide
PubChem CID69485260
Molecular FormulaC20H18ClFN2O4
Molecular Weight404.83 g/mol
Exact Mass404.09
IUPAC Name(2R)-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide
SMILESCc1c([C@@H](C)C(=O)NCO)c2cc(O)c(F)cc2n1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClFN2O4/c1-10(19(27)23-9-25)18-11(2)24(16-8-15(22)17(26)7-14(16)18)20(28)12-3-5-13(21)6-4-12/h3-8,10,25-26H,9H2,1-2H3,(H,23,27)/t10-/m1/s1
InChIKeyCSBWXHJZBYQTBQ-SNVBAGLBSA-N
XLogP3.31
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.83
LogP ≤ 53.31
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

(2S)-2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-(hydroxymethyl)propanamide
CID 69485163
propan-2-yl (2S)-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate
CID 69487810
3-[2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid
CID 69487598
2-[[(2R)-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]acetic acid
CID 69487709
2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoic acid
CID 59029121
(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
2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanamide
CID 90943621
3-[[2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoic acid
CID 69487231
ethyl (2S)-2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate
CID 69487419
[2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl] 2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylbutanoate
CID 87854276
(2R)-2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-N-methylpropanamide
CID 69487605

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide?
The IUPAC name of (2R)-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide (CID 69485260) is (2R)-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide.
What is the SMILES notation for (2R)-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide?
The canonical SMILES for (2R)-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide is Cc1c([C@@H](C)C(=O)NCO)c2cc(O)c(F)cc2n1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide?
The InChIKey is CSBWXHJZBYQTBQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H18ClFN2O4/c1-10(19(27)23-9-25)18-11(2)24(16-8-15(22)17(26)7-14(16)18)20(28)12-3-5-13(21)6-4-12/h3-8,10,25-26H,9H2,1-2H3,(H,23,27)/t10-/m1/s1.
What are the key properties of (2R)-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide?
(2R)-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide has a molecular weight of 404.83 g/mol, XLogP of 3.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide is sourced from PubChem (CID 69485260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).