1-[2-[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]-2-oxoethyl]indole-3-carboxylic acid

C24H24N2O5 — CID 139519094

IUPAC1-[2-[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]-2-oxoethyl]indole-3-carboxylic acid
SMILESO=C(O)c1cn(CC(=O)N(Cc2ccc3c(c2)OCO3)C2CCCC2)c2ccccc12
InChIInChI=1S/C24H24N2O5/c27-23(14-25-13-19(24(28)29)18-7-3-4-8-20(18)25)26(17-5-1-2-6-17)12-16-9-10-21-22(11-16)31-15-30-21/h3-4,7-11,13,17H,1-2,5-6,12,14-15H2,(H,28,29)
InChIKeyLURCJAQIOFCWGQ-UHFFFAOYSA-N
MW420.47 g/mol
LogP4.04
Rot. Bonds6

About 1-[2-[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]-2-oxoethyl]indole-3-carboxylic acid

1-[2-[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]-2-oxoethyl]indole-3-carboxylic acid (PubChem CID 139519094) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is 1-[2-[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]-2-oxoethyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]-2-oxoethyl]indole-3-carboxylic acid
PubChem CID139519094
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Name1-[2-[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]-2-oxoethyl]indole-3-carboxylic acid
SMILESO=C(O)c1cn(CC(=O)N(Cc2ccc3c(c2)OCO3)C2CCCC2)c2ccccc12
InChIInChI=1S/C24H24N2O5/c27-23(14-25-13-19(24(28)29)18-7-3-4-8-20(18)25)26(17-5-1-2-6-17)12-16-9-10-21-22(11-16)31-15-30-21/h3-4,7-11,13,17H,1-2,5-6,12,14-15H2,(H,28,29)
InChIKeyLURCJAQIOFCWGQ-UHFFFAOYSA-N
XLogP4.04
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]-2-oxoethyl]indole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-3-phenylpropanamide
CID 42723798
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 86887405
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-1-phenyltriazole-4-carboxamide
CID 39095509
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-4-phenylbenzamide
CID 18281010
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-2-(cyclopropylmethylamino)acetamide
CID 119773858
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-2-(4-fluorophenyl)sulfanylacetamide
CID 18190229
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-cyclohexyl-N-phenylacetamide
CID 8748303
1-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-1-cyclopropylurea
CID 42723915
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropylcyclobutanecarboxamide
CID 42723770
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylheptanamide
CID 42723814
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-2,3-dimethylbenzamide
CID 30934258
1-(3-benzoylindol-1-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-2-one
CID 165006415

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]-2-oxoethyl]indole-3-carboxylic acid?
The IUPAC name of 1-[2-[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]-2-oxoethyl]indole-3-carboxylic acid (CID 139519094) is 1-[2-[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]-2-oxoethyl]indole-3-carboxylic acid.
What is the SMILES notation for 1-[2-[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]-2-oxoethyl]indole-3-carboxylic acid?
The canonical SMILES for 1-[2-[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]-2-oxoethyl]indole-3-carboxylic acid is O=C(O)c1cn(CC(=O)N(Cc2ccc3c(c2)OCO3)C2CCCC2)c2ccccc12.
What is the InChIKey of 1-[2-[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]-2-oxoethyl]indole-3-carboxylic acid?
The InChIKey is LURCJAQIOFCWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5/c27-23(14-25-13-19(24(28)29)18-7-3-4-8-20(18)25)26(17-5-1-2-6-17)12-16-9-10-21-22(11-16)31-15-30-21/h3-4,7-11,13,17H,1-2,5-6,12,14-15H2,(H,28,29).
What are the key properties of 1-[2-[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]-2-oxoethyl]indole-3-carboxylic acid?
1-[2-[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]-2-oxoethyl]indole-3-carboxylic acid has a molecular weight of 420.47 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]-2-oxoethyl]indole-3-carboxylic acid is sourced from PubChem (CID 139519094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).