1-methyl-3-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]indole-6-carboxylic acid

C27H28N2O3 — CID 71666862

IUPAC1-methyl-3-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]indole-6-carboxylic acid
SMILESCC(C)C(C)(c1ccc(OCc2ccccn2)cc1)c1cn(C)c2cc(C(=O)O)ccc12
InChIInChI=1S/C27H28N2O3/c1-18(2)27(3,24-16-29(4)25-15-19(26(30)31)8-13-23(24)25)20-9-11-22(12-10-20)32-17-21-7-5-6-14-28-21/h5-16,18H,17H2,1-4H3,(H,30,31)
InChIKeyAVXZKHYLPJAYEI-UHFFFAOYSA-N
MW428.53 g/mol
LogP5.81
Rot. Bonds7

About 1-methyl-3-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]indole-6-carboxylic acid

1-methyl-3-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]indole-6-carboxylic acid (PubChem CID 71666862) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is 1-methyl-3-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]indole-6-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]indole-6-carboxylic acid
PubChem CID71666862
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name1-methyl-3-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]indole-6-carboxylic acid
SMILESCC(C)C(C)(c1ccc(OCc2ccccn2)cc1)c1cn(C)c2cc(C(=O)O)ccc12
InChIInChI=1S/C27H28N2O3/c1-18(2)27(3,24-16-29(4)25-15-19(26(30)31)8-13-23(24)25)20-9-11-22(12-10-20)32-17-21-7-5-6-14-28-21/h5-16,18H,17H2,1-4H3,(H,30,31)
InChIKeyAVXZKHYLPJAYEI-UHFFFAOYSA-N
XLogP5.81
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]indole-6-carboxylic acid;1-methyl-3-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]-N-pyridazin-3-ylindole-6-carboxamide;pyridazin-3-amine
CID 159313026
2-bromo-2-[4-(pyridin-2-ylmethoxy)phenyl]propanoic acid
CID 91416861
2-[[4-[3-methyl-2-[4-(1-propan-2-yltetrazol-5-yl)phenyl]butan-2-yl]phenoxy]methyl]pyridine
CID 11611957
1-methyl-3-(pyridin-3-yloxymethyl)indole-6-carboxylic acid
CID 117178708
1-methyl-3-[(4-methylphenoxy)methyl]indole-6-carboxylic acid
CID 117178698
3-[(4-chlorophenoxy)methyl]-1-methylindole-6-carboxylic acid
CID 117178702
2-[4-(5-methoxy-3-pyridinyl)phenyl]-2,3-dimethyl-N-[4-(pyridin-2-ylmethoxy)phenyl]butanamide
CID 71127016
N-(4-hydroxy-2,2-dimethylpentyl)-4-(pyridin-2-ylmethoxy)benzamide
CID 111480307
3-chloro-6-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]pyridazine
CID 59416741
N-(2-hydroxy-2,3-dimethylpentyl)-4-(pyridin-2-ylmethoxy)benzamide
CID 111477995
N-[2-(methylamino)propyl]-4-(pyridin-2-ylmethoxy)benzamide
CID 120828245
4-[(1-methylcyclobutyl)-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoic acid
CID 141138739

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]indole-6-carboxylic acid?
The IUPAC name of 1-methyl-3-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]indole-6-carboxylic acid (CID 71666862) is 1-methyl-3-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]indole-6-carboxylic acid.
What is the SMILES notation for 1-methyl-3-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]indole-6-carboxylic acid?
The canonical SMILES for 1-methyl-3-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]indole-6-carboxylic acid is CC(C)C(C)(c1ccc(OCc2ccccn2)cc1)c1cn(C)c2cc(C(=O)O)ccc12.
What is the InChIKey of 1-methyl-3-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]indole-6-carboxylic acid?
The InChIKey is AVXZKHYLPJAYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-18(2)27(3,24-16-29(4)25-15-19(26(30)31)8-13-23(24)25)20-9-11-22(12-10-20)32-17-21-7-5-6-14-28-21/h5-16,18H,17H2,1-4H3,(H,30,31).
What are the key properties of 1-methyl-3-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]indole-6-carboxylic acid?
1-methyl-3-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]indole-6-carboxylic acid has a molecular weight of 428.53 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]indole-6-carboxylic acid is sourced from PubChem (CID 71666862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).