ethyl 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetate

C21H20ClNO4 — CID 91121538

IUPACethyl 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetate
SMILESCCOC(=O)Cc1c(C)n(C(=O)c2ccc(C)cc2)c2cc(Cl)c(O)cc12
InChIInChI=1S/C21H20ClNO4/c1-4-27-20(25)10-15-13(3)23(18-11-17(22)19(24)9-16(15)18)21(26)14-7-5-12(2)6-8-14/h5-9,11,24H,4,10H2,1-3H3
InChIKeyQTFKWRMPTBLMDA-UHFFFAOYSA-N
MW385.85 g/mol
LogP4.41
Rot. Bonds4

About ethyl 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetate

ethyl 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetate (PubChem CID 91121538) has the molecular formula C21H20ClNO4 and a molecular weight of 385.85 g/mol. Its IUPAC name is ethyl 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetate
PubChem CID91121538
Molecular FormulaC21H20ClNO4
Molecular Weight385.85 g/mol
Exact Mass385.11
IUPAC Nameethyl 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetate
SMILESCCOC(=O)Cc1c(C)n(C(=O)c2ccc(C)cc2)c2cc(Cl)c(O)cc12
InChIInChI=1S/C21H20ClNO4/c1-4-27-20(25)10-15-13(3)23(18-11-17(22)19(24)9-16(15)18)21(26)14-7-5-12(2)6-8-14/h5-9,11,24H,4,10H2,1-3H3
InChIKeyQTFKWRMPTBLMDA-UHFFFAOYSA-N
XLogP4.41
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

butan-2-yl 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetate
CID 91195699
2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetic acid
CID 18453755
2-[6-chloro-1-(4-ethoxybenzoyl)-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 18453600
2-[6-chloro-1-(4-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetamide
CID 69487727
2-(1-benzoyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid
CID 18453717
methyl 2-[6-chloro-5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetate
CID 91081498
2-[1-(4-bromobenzoyl)-6-chloro-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 18453555
ethyl 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 91410763
2-[6-chloro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid
CID 11224105
2-[6-chloro-1-[4-(difluoromethyl)benzoyl]-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 18453585
[6-chloro-3-(2,2-dihydroxyethyl)-5-hydroxy-2-methylindol-1-yl]-(4-chlorophenyl)methanone
CID 91121279
propyl 2-[6-fluoro-1-(4-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetate
CID 91308619

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetate?
The IUPAC name of ethyl 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetate (CID 91121538) is ethyl 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetate is CCOC(=O)Cc1c(C)n(C(=O)c2ccc(C)cc2)c2cc(Cl)c(O)cc12.
What is the InChIKey of ethyl 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetate?
The InChIKey is QTFKWRMPTBLMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO4/c1-4-27-20(25)10-15-13(3)23(18-11-17(22)19(24)9-16(15)18)21(26)14-7-5-12(2)6-8-14/h5-9,11,24H,4,10H2,1-3H3.
What are the key properties of ethyl 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetate?
ethyl 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetate has a molecular weight of 385.85 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetate is sourced from PubChem (CID 91121538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).