6-bromo-1-butyl-2-[(4-chlorophenoxy)methyl]-5-methoxyindole-3-carboxylic acid

C21H21BrClNO4 — CID 124803416

IUPAC6-bromo-1-butyl-2-[(4-chlorophenoxy)methyl]-5-methoxyindole-3-carboxylic acid
SMILESCCCCn1c(COc2ccc(Cl)cc2)c(C(=O)O)c2cc(OC)c(Br)cc21
InChIInChI=1S/C21H21BrClNO4/c1-3-4-9-24-17-11-16(22)19(27-2)10-15(17)20(21(25)26)18(24)12-28-14-7-5-13(23)6-8-14/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,25,26)
InChIKeyRLITTYDRTUAYTO-UHFFFAOYSA-N
MW466.76 g/mol
LogP6.14
Rot. Bonds8

About 6-bromo-1-butyl-2-[(4-chlorophenoxy)methyl]-5-methoxyindole-3-carboxylic acid

6-bromo-1-butyl-2-[(4-chlorophenoxy)methyl]-5-methoxyindole-3-carboxylic acid (PubChem CID 124803416) has the molecular formula C21H21BrClNO4 and a molecular weight of 466.76 g/mol. Its IUPAC name is 6-bromo-1-butyl-2-[(4-chlorophenoxy)methyl]-5-methoxyindole-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-1-butyl-2-[(4-chlorophenoxy)methyl]-5-methoxyindole-3-carboxylic acid
PubChem CID124803416
Molecular FormulaC21H21BrClNO4
Molecular Weight466.76 g/mol
Exact Mass465.03
IUPAC Name6-bromo-1-butyl-2-[(4-chlorophenoxy)methyl]-5-methoxyindole-3-carboxylic acid
SMILESCCCCn1c(COc2ccc(Cl)cc2)c(C(=O)O)c2cc(OC)c(Br)cc21
InChIInChI=1S/C21H21BrClNO4/c1-3-4-9-24-17-11-16(22)19(27-2)10-15(17)20(21(25)26)18(24)12-28-14-7-5-13(23)6-8-14/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,25,26)
InChIKeyRLITTYDRTUAYTO-UHFFFAOYSA-N
XLogP6.14
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.76
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-bromo-1-butyl-2-[(4-chlorophenoxy)methyl]-5-methoxyindole-3-carboxylic acid with MolForge

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Related Compounds

6-bromo-1-butyl-2-[(3,4-dimethylanilino)methyl]-5-methoxyindole-3-carboxylic acid
CID 124823756
ethyl 2-[(2-aminophenyl)sulfanylmethyl]-6-bromo-1-butyl-5-methoxyindole-3-carboxylate
CID 124799782
6-bromo-5-methoxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylic acid
CID 23875211
2-[6-bromo-1-(4-chlorobenzoyl)-2-(hydroxymethyl)-5-methoxyindol-3-yl]acetic acid
CID 142758105
(1-butyl-6-methoxy-2-methylindol-3-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 45271275
2-[2-[(4-chlorophenoxy)methyl]-5-methoxy-1-methylindol-3-yl]-1-methoxyethanol
CID 91435167
2-(2-bromo-4-methoxyphenoxy)-5-chlorobenzoic acid
CID 104706931
2-[[4-butyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 3181154
1-butyl-2-chloro-5-fluoroindole-3-carboxylic acid
CID 82268795
2-[(2-bromophenyl)methoxy]-5-chloro-3-methoxybenzoic acid
CID 104665659
3-[(4-chlorophenoxy)methyl]-1-methylindole-6-carboxylic acid
CID 117178702
2,3,6,7-tetrabromo-9-butylcarbazole
CID 123674522

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-butyl-2-[(4-chlorophenoxy)methyl]-5-methoxyindole-3-carboxylic acid?
The IUPAC name of 6-bromo-1-butyl-2-[(4-chlorophenoxy)methyl]-5-methoxyindole-3-carboxylic acid (CID 124803416) is 6-bromo-1-butyl-2-[(4-chlorophenoxy)methyl]-5-methoxyindole-3-carboxylic acid.
What is the SMILES notation for 6-bromo-1-butyl-2-[(4-chlorophenoxy)methyl]-5-methoxyindole-3-carboxylic acid?
The canonical SMILES for 6-bromo-1-butyl-2-[(4-chlorophenoxy)methyl]-5-methoxyindole-3-carboxylic acid is CCCCn1c(COc2ccc(Cl)cc2)c(C(=O)O)c2cc(OC)c(Br)cc21.
What is the InChIKey of 6-bromo-1-butyl-2-[(4-chlorophenoxy)methyl]-5-methoxyindole-3-carboxylic acid?
The InChIKey is RLITTYDRTUAYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClNO4/c1-3-4-9-24-17-11-16(22)19(27-2)10-15(17)20(21(25)26)18(24)12-28-14-7-5-13(23)6-8-14/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,25,26).
What are the key properties of 6-bromo-1-butyl-2-[(4-chlorophenoxy)methyl]-5-methoxyindole-3-carboxylic acid?
6-bromo-1-butyl-2-[(4-chlorophenoxy)methyl]-5-methoxyindole-3-carboxylic acid has a molecular weight of 466.76 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-butyl-2-[(4-chlorophenoxy)methyl]-5-methoxyindole-3-carboxylic acid is sourced from PubChem (CID 124803416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).