3-[3-(butanoylamino)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid

C27H26N2O4 — CID 142136236

IUPAC3-[3-(butanoylamino)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
SMILESCCCC(=O)Nc1cccc(-c2c(C(=O)O)n(Cc3cccc(OC)c3)c3ccccc23)c1
InChIInChI=1S/C27H26N2O4/c1-3-8-24(30)28-20-11-7-10-19(16-20)25-22-13-4-5-14-23(22)29(26(25)27(31)32)17-18-9-6-12-21(15-18)33-2/h4-7,9-16H,3,8,17H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyKRWCUILRDMZGFE-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.80
Rot. Bonds8

About 3-[3-(butanoylamino)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid

3-[3-(butanoylamino)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid (PubChem CID 142136236) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-[3-(butanoylamino)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(butanoylamino)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
PubChem CID142136236
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name3-[3-(butanoylamino)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
SMILESCCCC(=O)Nc1cccc(-c2c(C(=O)O)n(Cc3cccc(OC)c3)c3ccccc23)c1
InChIInChI=1S/C27H26N2O4/c1-3-8-24(30)28-20-11-7-10-19(16-20)25-22-13-4-5-14-23(22)29(26(25)27(31)32)17-18-9-6-12-21(15-18)33-2/h4-7,9-16H,3,8,17H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyKRWCUILRDMZGFE-UHFFFAOYSA-N
XLogP5.80
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-(3-methoxyphenyl)indole-2-carboxylic acid
CID 10274111
3-[4-(cyclopropylcarbamoyl)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 10297013
3-bromo-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 22310832
1-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-(3-methoxyphenyl)indol-2-yl]ethanone
CID 59066246
1-benzyl-3-(4-fluoro-3-methoxyphenyl)indole-2-carboxylic acid
CID 130234249
N-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111249506
1-[(4-methoxyphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208370
2-(3-methoxyphenyl)-N-phenylacetamide
CID 2598681
1-[(3-fluorophenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208418
N-[3-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-2-(dihydroxymethyl)indol-3-yl]phenyl]acetamide
CID 142136250
N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]butanamide
CID 19410275
3-[4-(cyclohexylcarbamoyl)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-[4-[cyclopentyl(methyl)carbamoyl]phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-[3-(cyclopropylcarbamoyl)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 160556756

Frequently Asked Questions

What is the IUPAC name of 3-[3-(butanoylamino)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid?
The IUPAC name of 3-[3-(butanoylamino)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid (CID 142136236) is 3-[3-(butanoylamino)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-[3-(butanoylamino)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 3-[3-(butanoylamino)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid is CCCC(=O)Nc1cccc(-c2c(C(=O)O)n(Cc3cccc(OC)c3)c3ccccc23)c1.
What is the InChIKey of 3-[3-(butanoylamino)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid?
The InChIKey is KRWCUILRDMZGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-3-8-24(30)28-20-11-7-10-19(16-20)25-22-13-4-5-14-23(22)29(26(25)27(31)32)17-18-9-6-12-21(15-18)33-2/h4-7,9-16H,3,8,17H2,1-2H3,(H,28,30)(H,31,32).
What are the key properties of 3-[3-(butanoylamino)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid?
3-[3-(butanoylamino)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid has a molecular weight of 442.52 g/mol, XLogP of 5.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(butanoylamino)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 142136236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).