1-[butyl(pentyl)carbamoyl]-1H-indene-4-carboxylic acid

C20H27NO3 — CID 121424172

IUPAC1-[butyl(pentyl)carbamoyl]-1H-indene-4-carboxylic acid
SMILESCCCCCN(CCCC)C(=O)C1C=Cc2c(C(=O)O)cccc21
InChIInChI=1S/C20H27NO3/c1-3-5-7-14-21(13-6-4-2)19(22)17-12-11-16-15(17)9-8-10-18(16)20(23)24/h8-12,17H,3-7,13-14H2,1-2H3,(H,23,24)
InChIKeyNCOKPOAQJHFJGL-UHFFFAOYSA-N
MW329.44 g/mol
LogP4.31
Rot. Bonds9

About 1-[butyl(pentyl)carbamoyl]-1H-indene-4-carboxylic acid

1-[butyl(pentyl)carbamoyl]-1H-indene-4-carboxylic acid (PubChem CID 121424172) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is 1-[butyl(pentyl)carbamoyl]-1H-indene-4-carboxylic acid.

Molecular Properties

Compound Name1-[butyl(pentyl)carbamoyl]-1H-indene-4-carboxylic acid
PubChem CID121424172
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name1-[butyl(pentyl)carbamoyl]-1H-indene-4-carboxylic acid
SMILESCCCCCN(CCCC)C(=O)C1C=Cc2c(C(=O)O)cccc21
InChIInChI=1S/C20H27NO3/c1-3-5-7-14-21(13-6-4-2)19(22)17-12-11-16-15(17)9-8-10-18(16)20(23)24/h8-12,17H,3-7,13-14H2,1-2H3,(H,23,24)
InChIKeyNCOKPOAQJHFJGL-UHFFFAOYSA-N
XLogP4.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[hexyl(2-hydroxyethyl)carbamoyl]benzoic acid
CID 60949991
decane;phthalic acid
CID 158763790
2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
2-methyl-N,N-dipentylbenzamide
CID 4576290
2-[methyl(octyl)amino]benzoic acid
CID 21437831
2-(1-butyl-2,2,6,6-tetramethylpiperidin-4-yl)benzoic acid
CID 54530011
2-hydroxy-N,N-dioctadecylbenzamide
CID 58731350
2-[butyl-[2-(N-butyl-2-carboxyanilino)ethyl]amino]benzoic acid
CID 13212636
2-[[butyl(ethyl)carbamoyl]-methylamino]benzoic acid
CID 61185339
docosane;2-hydroxybenzoic acid
CID 161423500
3-bromo-2-[[butyl(ethyl)carbamoyl]amino]benzoic acid
CID 63113130
benzoic acid;dibutylcarbamic acid
CID 160812669

Frequently Asked Questions

What is the IUPAC name of 1-[butyl(pentyl)carbamoyl]-1H-indene-4-carboxylic acid?
The IUPAC name of 1-[butyl(pentyl)carbamoyl]-1H-indene-4-carboxylic acid (CID 121424172) is 1-[butyl(pentyl)carbamoyl]-1H-indene-4-carboxylic acid.
What is the SMILES notation for 1-[butyl(pentyl)carbamoyl]-1H-indene-4-carboxylic acid?
The canonical SMILES for 1-[butyl(pentyl)carbamoyl]-1H-indene-4-carboxylic acid is CCCCCN(CCCC)C(=O)C1C=Cc2c(C(=O)O)cccc21.
What is the InChIKey of 1-[butyl(pentyl)carbamoyl]-1H-indene-4-carboxylic acid?
The InChIKey is NCOKPOAQJHFJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3/c1-3-5-7-14-21(13-6-4-2)19(22)17-12-11-16-15(17)9-8-10-18(16)20(23)24/h8-12,17H,3-7,13-14H2,1-2H3,(H,23,24).
What are the key properties of 1-[butyl(pentyl)carbamoyl]-1H-indene-4-carboxylic acid?
1-[butyl(pentyl)carbamoyl]-1H-indene-4-carboxylic acid has a molecular weight of 329.44 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butyl(pentyl)carbamoyl]-1H-indene-4-carboxylic acid is sourced from PubChem (CID 121424172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).