2-[6-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-2-methylindol-3-yl]acetamide

C21H23ClN2O4 — CID 143367604

IUPAC2-[6-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-2-methylindol-3-yl]acetamide
SMILESCOc1ccc(CCn2c(C)c(CC(N)=O)c3cc(O)c(Cl)cc32)cc1OC
InChIInChI=1S/C21H23ClN2O4/c1-12-14(10-21(23)26)15-9-18(25)16(22)11-17(15)24(12)7-6-13-4-5-19(27-2)20(8-13)28-3/h4-5,8-9,11,25H,6-7,10H2,1-3H3,(H2,23,26)
InChIKeyMKWXPOJMTXKJPN-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.60
Rot. Bonds7

About 2-[6-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-2-methylindol-3-yl]acetamide

2-[6-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-2-methylindol-3-yl]acetamide (PubChem CID 143367604) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is 2-[6-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-2-methylindol-3-yl]acetamide.

Molecular Properties

Compound Name2-[6-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-2-methylindol-3-yl]acetamide
PubChem CID143367604
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name2-[6-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-2-methylindol-3-yl]acetamide
SMILESCOc1ccc(CCn2c(C)c(CC(N)=O)c3cc(O)c(Cl)cc32)cc1OC
InChIInChI=1S/C21H23ClN2O4/c1-12-14(10-21(23)26)15-9-18(25)16(22)11-17(15)24(12)7-6-13-4-5-19(27-2)20(8-13)28-3/h4-5,8-9,11,25H,6-7,10H2,1-3H3,(H2,23,26)
InChIKeyMKWXPOJMTXKJPN-UHFFFAOYSA-N
XLogP3.60
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-[6-chloro-1-[(4-fluorophenyl)methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 18453730
2-methoxyethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate
CID 16765460
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-ethyl-2-methylpyrrole-3-carboxamide
CID 3723849
2,6-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 2731133
3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-6-methylpyridin-2-one
CID 54680056
6-[2-(3,4-dimethoxyphenyl)ethyl]-1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazine
CID 944065
[2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 42015082
3-(3,4-dimethoxyphenyl)propanamide;hydrochloride
CID 70371168
ethyl 3,4-dibromo-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-iodopyrrole-2-carboxylate
CID 164681897
dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(trifluoromethylsulfonyloxy)pyrrole-2,5-dicarboxylate
CID 11227511
5-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide
CID 3848865
ethyl 2-(6-chloro-5-methoxy-1,2-dimethylindol-3-yl)acetate
CID 143225852

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-2-methylindol-3-yl]acetamide?
The IUPAC name of 2-[6-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-2-methylindol-3-yl]acetamide (CID 143367604) is 2-[6-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-2-methylindol-3-yl]acetamide.
What is the SMILES notation for 2-[6-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-2-methylindol-3-yl]acetamide?
The canonical SMILES for 2-[6-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-2-methylindol-3-yl]acetamide is COc1ccc(CCn2c(C)c(CC(N)=O)c3cc(O)c(Cl)cc32)cc1OC.
What is the InChIKey of 2-[6-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-2-methylindol-3-yl]acetamide?
The InChIKey is MKWXPOJMTXKJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-12-14(10-21(23)26)15-9-18(25)16(22)11-17(15)24(12)7-6-13-4-5-19(27-2)20(8-13)28-3/h4-5,8-9,11,25H,6-7,10H2,1-3H3,(H2,23,26).
What are the key properties of 2-[6-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-2-methylindol-3-yl]acetamide?
2-[6-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-2-methylindol-3-yl]acetamide has a molecular weight of 402.88 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-2-methylindol-3-yl]acetamide is sourced from PubChem (CID 143367604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).