2-[1-[(3-chlorophenyl)methyl]-5-ethoxycarbonyl-2-methylindol-3-yl]acetic acid

C21H20ClNO4 — CID 23368758

IUPAC2-[1-[(3-chlorophenyl)methyl]-5-ethoxycarbonyl-2-methylindol-3-yl]acetic acid
SMILESCCOC(=O)c1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1cccc(Cl)c1
InChIInChI=1S/C21H20ClNO4/c1-3-27-21(26)15-7-8-19-18(10-15)17(11-20(24)25)13(2)23(19)12-14-5-4-6-16(22)9-14/h4-10H,3,11-12H2,1-2H3,(H,24,25)
InChIKeyUUCYPZNDLLMOQX-UHFFFAOYSA-N
MW385.85 g/mol
LogP4.46
Rot. Bonds6

About 2-[1-[(3-chlorophenyl)methyl]-5-ethoxycarbonyl-2-methylindol-3-yl]acetic acid

2-[1-[(3-chlorophenyl)methyl]-5-ethoxycarbonyl-2-methylindol-3-yl]acetic acid (PubChem CID 23368758) has the molecular formula C21H20ClNO4 and a molecular weight of 385.85 g/mol. Its IUPAC name is 2-[1-[(3-chlorophenyl)methyl]-5-ethoxycarbonyl-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3-chlorophenyl)methyl]-5-ethoxycarbonyl-2-methylindol-3-yl]acetic acid
PubChem CID23368758
Molecular FormulaC21H20ClNO4
Molecular Weight385.85 g/mol
Exact Mass385.11
IUPAC Name2-[1-[(3-chlorophenyl)methyl]-5-ethoxycarbonyl-2-methylindol-3-yl]acetic acid
SMILESCCOC(=O)c1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1cccc(Cl)c1
InChIInChI=1S/C21H20ClNO4/c1-3-27-21(26)15-7-8-19-18(10-15)17(11-20(24)25)13(2)23(19)12-14-5-4-6-16(22)9-14/h4-10H,3,11-12H2,1-2H3,(H,24,25)
InChIKeyUUCYPZNDLLMOQX-UHFFFAOYSA-N
XLogP4.46
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-benzyl-3-(2-hydrazinyl-2-oxoethyl)-2-methylindole-5-carboxylate
CID 142656903
2-[6-chloro-1-[(3-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetic acid
CID 58957239
2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]acetic acid
CID 165351742
2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxyindol-3-yl]acetic acid
CID 19935726
3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-4-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-5-carboxylic acid
CID 159005683
2-(1-benzyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid;ethane
CID 91341000
2-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid
CID 68956846
2-[6-chloro-5-methoxy-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid
CID 58443424
2-[5-methoxy-2-methyl-1-[(4-phenylmethoxyphenyl)methyl]indol-3-yl]acetic acid
CID 21191889
ethyl 5-benzyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 68923339
2-(5-amino-1-benzyl-2-methylindol-3-yl)acetamide
CID 10732494
2-[1-[(3-chlorophenyl)methyl]-4-hydroxy-2-methylindol-3-yl]acetamide
CID 10544294

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-chlorophenyl)methyl]-5-ethoxycarbonyl-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(3-chlorophenyl)methyl]-5-ethoxycarbonyl-2-methylindol-3-yl]acetic acid (CID 23368758) is 2-[1-[(3-chlorophenyl)methyl]-5-ethoxycarbonyl-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3-chlorophenyl)methyl]-5-ethoxycarbonyl-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(3-chlorophenyl)methyl]-5-ethoxycarbonyl-2-methylindol-3-yl]acetic acid is CCOC(=O)c1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1cccc(Cl)c1.
What is the InChIKey of 2-[1-[(3-chlorophenyl)methyl]-5-ethoxycarbonyl-2-methylindol-3-yl]acetic acid?
The InChIKey is UUCYPZNDLLMOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO4/c1-3-27-21(26)15-7-8-19-18(10-15)17(11-20(24)25)13(2)23(19)12-14-5-4-6-16(22)9-14/h4-10H,3,11-12H2,1-2H3,(H,24,25).
What are the key properties of 2-[1-[(3-chlorophenyl)methyl]-5-ethoxycarbonyl-2-methylindol-3-yl]acetic acid?
2-[1-[(3-chlorophenyl)methyl]-5-ethoxycarbonyl-2-methylindol-3-yl]acetic acid has a molecular weight of 385.85 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-chlorophenyl)methyl]-5-ethoxycarbonyl-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 23368758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).