methyl 2-[4-amino-1-(4-chlorobenzoyl)-5-(1-hydroxyethyl)-2-methylindol-3-yl]acetate

C21H21ClN2O4 — CID 89057194

IUPACmethyl 2-[4-amino-1-(4-chlorobenzoyl)-5-(1-hydroxyethyl)-2-methylindol-3-yl]acetate
SMILESCOC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(C(C)O)c(N)c12
InChIInChI=1S/C21H21ClN2O4/c1-11-16(10-18(26)28-3)19-17(9-8-15(12(2)25)20(19)23)24(11)21(27)13-4-6-14(22)7-5-13/h4-9,12,25H,10,23H2,1-3H3
InChIKeyTWFYTVHLKCFVTH-UHFFFAOYSA-N
MW400.86 g/mol
LogP3.64
Rot. Bonds4

About methyl 2-[4-amino-1-(4-chlorobenzoyl)-5-(1-hydroxyethyl)-2-methylindol-3-yl]acetate

methyl 2-[4-amino-1-(4-chlorobenzoyl)-5-(1-hydroxyethyl)-2-methylindol-3-yl]acetate (PubChem CID 89057194) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is methyl 2-[4-amino-1-(4-chlorobenzoyl)-5-(1-hydroxyethyl)-2-methylindol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-amino-1-(4-chlorobenzoyl)-5-(1-hydroxyethyl)-2-methylindol-3-yl]acetate
PubChem CID89057194
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Namemethyl 2-[4-amino-1-(4-chlorobenzoyl)-5-(1-hydroxyethyl)-2-methylindol-3-yl]acetate
SMILESCOC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(C(C)O)c(N)c12
InChIInChI=1S/C21H21ClN2O4/c1-11-16(10-18(26)28-3)19-17(9-8-15(12(2)25)20(19)23)24(11)21(27)13-4-6-14(22)7-5-13/h4-9,12,25H,10,23H2,1-3H3
InChIKeyTWFYTVHLKCFVTH-UHFFFAOYSA-N
XLogP3.64
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-[1-(4-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 91359129
2-[4-chloro-1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-propan-2-ylacetamide
CID 69487991
methyl 2-[1-(4-chlorobenzoyl)-2-methyl-5-trimethylsilyloxyindol-3-yl]acetate
CID 587439
3-[[2-[4-chloro-1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoic acid
CID 69488235
propan-2-yl 2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetate
CID 21136124
methyl 2-[1-(4-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate
CID 91420812
[2-[1-(4-chlorobenzoyl)-4-methoxy-2-methylindol-3-yl]oxy-2-oxoethyl] 2-[1-(4-chlorobenzoyl)-4-methoxy-2-methylindol-3-yl]acetate
CID 67638409
methyl 2-[1-(3,4-difluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetate
CID 91513909
(4-chlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 2457568
2-[[2-[4-chloro-1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoic acid
CID 69485847
2-[[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]propanoyl 3-[[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoate
CID 87895669
[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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-amino-1-(4-chlorobenzoyl)-5-(1-hydroxyethyl)-2-methylindol-3-yl]acetate?
The IUPAC name of methyl 2-[4-amino-1-(4-chlorobenzoyl)-5-(1-hydroxyethyl)-2-methylindol-3-yl]acetate (CID 89057194) is methyl 2-[4-amino-1-(4-chlorobenzoyl)-5-(1-hydroxyethyl)-2-methylindol-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-amino-1-(4-chlorobenzoyl)-5-(1-hydroxyethyl)-2-methylindol-3-yl]acetate?
The canonical SMILES for methyl 2-[4-amino-1-(4-chlorobenzoyl)-5-(1-hydroxyethyl)-2-methylindol-3-yl]acetate is COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(C(C)O)c(N)c12.
What is the InChIKey of methyl 2-[4-amino-1-(4-chlorobenzoyl)-5-(1-hydroxyethyl)-2-methylindol-3-yl]acetate?
The InChIKey is TWFYTVHLKCFVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-11-16(10-18(26)28-3)19-17(9-8-15(12(2)25)20(19)23)24(11)21(27)13-4-6-14(22)7-5-13/h4-9,12,25H,10,23H2,1-3H3.
What are the key properties of methyl 2-[4-amino-1-(4-chlorobenzoyl)-5-(1-hydroxyethyl)-2-methylindol-3-yl]acetate?
methyl 2-[4-amino-1-(4-chlorobenzoyl)-5-(1-hydroxyethyl)-2-methylindol-3-yl]acetate has a molecular weight of 400.86 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-amino-1-(4-chlorobenzoyl)-5-(1-hydroxyethyl)-2-methylindol-3-yl]acetate is sourced from PubChem (CID 89057194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).