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

C23H27BrN2O3 — CID 124823756

IUPAC6-bromo-1-butyl-2-[(3,4-dimethylanilino)methyl]-5-methoxyindole-3-carboxylic acid
SMILESCCCCn1c(CNc2ccc(C)c(C)c2)c(C(=O)O)c2cc(OC)c(Br)cc21
InChIInChI=1S/C23H27BrN2O3/c1-5-6-9-26-19-12-18(24)21(29-4)11-17(19)22(23(27)28)20(26)13-25-16-8-7-14(2)15(3)10-16/h7-8,10-12,25H,5-6,9,13H2,1-4H3,(H,27,28)
InChIKeyKHQGFNQAQIUNCZ-UHFFFAOYSA-N
MW459.38 g/mol
LogP6.14
Rot. Bonds8

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

6-bromo-1-butyl-2-[(3,4-dimethylanilino)methyl]-5-methoxyindole-3-carboxylic acid (PubChem CID 124823756) has the molecular formula C23H27BrN2O3 and a molecular weight of 459.38 g/mol. Its IUPAC name is 6-bromo-1-butyl-2-[(3,4-dimethylanilino)methyl]-5-methoxyindole-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-1-butyl-2-[(3,4-dimethylanilino)methyl]-5-methoxyindole-3-carboxylic acid
PubChem CID124823756
Molecular FormulaC23H27BrN2O3
Molecular Weight459.38 g/mol
Exact Mass458.12
IUPAC Name6-bromo-1-butyl-2-[(3,4-dimethylanilino)methyl]-5-methoxyindole-3-carboxylic acid
SMILESCCCCn1c(CNc2ccc(C)c(C)c2)c(C(=O)O)c2cc(OC)c(Br)cc21
InChIInChI=1S/C23H27BrN2O3/c1-5-6-9-26-19-12-18(24)21(29-4)11-17(19)22(23(27)28)20(26)13-25-16-8-7-14(2)15(3)10-16/h7-8,10-12,25H,5-6,9,13H2,1-4H3,(H,27,28)
InChIKeyKHQGFNQAQIUNCZ-UHFFFAOYSA-N
XLogP6.14
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.38
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-1-butyl-2-[(4-chlorophenoxy)methyl]-5-methoxyindole-3-carboxylic acid
CID 124803416
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-(4-bromo-3-methoxyanilino)-N-butylacetamide
CID 79493403
ethyl 6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylate
CID 748686
N-[(2,4-dimethoxy-3-methylphenyl)methyl]-3,4-dimethylaniline;oxalic acid
CID 172885008
4-bromo-N-[(5-bromo-2,4-dimethoxyphenyl)methyl]aniline;oxalic acid
CID 17367909
4-bromo-N-[(3,4-dimethoxyphenyl)methyl]-3-methylaniline;oxalic acid
CID 17367764
ethyl 6-bromo-5-methoxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
CID 1124516
2,3,6,7-tetrabromo-9-butylcarbazole
CID 123674522
2-[2-bromo-4-[(3,4-dimethylanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539260
2-(4-bromo-3-methoxyanilino)acetic acid
CID 82868181

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-butyl-2-[(3,4-dimethylanilino)methyl]-5-methoxyindole-3-carboxylic acid?
The IUPAC name of 6-bromo-1-butyl-2-[(3,4-dimethylanilino)methyl]-5-methoxyindole-3-carboxylic acid (CID 124823756) is 6-bromo-1-butyl-2-[(3,4-dimethylanilino)methyl]-5-methoxyindole-3-carboxylic acid.
What is the SMILES notation for 6-bromo-1-butyl-2-[(3,4-dimethylanilino)methyl]-5-methoxyindole-3-carboxylic acid?
The canonical SMILES for 6-bromo-1-butyl-2-[(3,4-dimethylanilino)methyl]-5-methoxyindole-3-carboxylic acid is CCCCn1c(CNc2ccc(C)c(C)c2)c(C(=O)O)c2cc(OC)c(Br)cc21.
What is the InChIKey of 6-bromo-1-butyl-2-[(3,4-dimethylanilino)methyl]-5-methoxyindole-3-carboxylic acid?
The InChIKey is KHQGFNQAQIUNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN2O3/c1-5-6-9-26-19-12-18(24)21(29-4)11-17(19)22(23(27)28)20(26)13-25-16-8-7-14(2)15(3)10-16/h7-8,10-12,25H,5-6,9,13H2,1-4H3,(H,27,28).
What are the key properties of 6-bromo-1-butyl-2-[(3,4-dimethylanilino)methyl]-5-methoxyindole-3-carboxylic acid?
6-bromo-1-butyl-2-[(3,4-dimethylanilino)methyl]-5-methoxyindole-3-carboxylic acid has a molecular weight of 459.38 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-butyl-2-[(3,4-dimethylanilino)methyl]-5-methoxyindole-3-carboxylic acid is sourced from PubChem (CID 124823756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).