propan-2-yl (2S)-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate

C22H21ClFNO4 — CID 69487810

IUPACpropan-2-yl (2S)-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate
SMILESCc1c([C@H](C)C(=O)OC(C)C)c2cc(O)c(F)cc2n1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClFNO4/c1-11(2)29-22(28)12(3)20-13(4)25(18-10-17(24)19(26)9-16(18)20)21(27)14-5-7-15(23)8-6-14/h5-12,26H,1-4H3/t12-/m0/s1
InChIKeyYNLRKBOZAGWCFJ-LBPRGKRZSA-N
MW417.86 g/mol
LogP5.19
Rot. Bonds4

About propan-2-yl (2S)-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate

propan-2-yl (2S)-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate (PubChem CID 69487810) has the molecular formula C22H21ClFNO4 and a molecular weight of 417.86 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate
PubChem CID69487810
Molecular FormulaC22H21ClFNO4
Molecular Weight417.86 g/mol
Exact Mass417.11
IUPAC Namepropan-2-yl (2S)-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate
SMILESCc1c([C@H](C)C(=O)OC(C)C)c2cc(O)c(F)cc2n1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClFNO4/c1-11(2)29-22(28)12(3)20-13(4)25(18-10-17(24)19(26)9-16(18)20)21(27)14-5-7-15(23)8-6-14/h5-12,26H,1-4H3/t12-/m0/s1
InChIKeyYNLRKBOZAGWCFJ-LBPRGKRZSA-N
XLogP5.19
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.86
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide
CID 69485260
2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoic acid
CID 59029121
ethyl (2S)-2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate
CID 69487419
2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanamide
CID 90943621
[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
2-[1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylbutanoyl]oxy-6-fluoro-2-methylindol-3-yl]acetic acid
CID 69485691
methyl 2-[1-(4-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate
CID 91420812
tert-butyl 2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 91458818
(4S)-4-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]pentanamide
CID 69485632
(2S)-2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-(hydroxymethyl)propanamide
CID 69485163
2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]propanoic acid
CID 87990126
(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 propan-2-yl (2S)-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate (CID 69487810) is propan-2-yl (2S)-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate is Cc1c([C@H](C)C(=O)OC(C)C)c2cc(O)c(F)cc2n1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of propan-2-yl (2S)-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate?
The InChIKey is YNLRKBOZAGWCFJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H21ClFNO4/c1-11(2)29-22(28)12(3)20-13(4)25(18-10-17(24)19(26)9-16(18)20)21(27)14-5-7-15(23)8-6-14/h5-12,26H,1-4H3/t12-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate?
propan-2-yl (2S)-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate has a molecular weight of 417.86 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate is sourced from PubChem (CID 69487810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).