1-[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C19H22N2O6 — CID 120513102

IUPAC1-[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(NCC(=O)N1C(C(=O)O)CC2CCCCC21)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H22N2O6/c22-17(21-13-4-2-1-3-11(13)7-14(21)19(24)25)9-20-18(23)12-5-6-15-16(8-12)27-10-26-15/h5-6,8,11,13-14H,1-4,7,9-10H2,(H,20,23)(H,24,25)
InChIKeyARDOCIRIJVQQCZ-UHFFFAOYSA-N
MW374.39 g/mol
LogP1.39
Rot. Bonds4

About 1-[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 120513102) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID120513102
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Name1-[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(NCC(=O)N1C(C(=O)O)CC2CCCCC21)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H22N2O6/c22-17(21-13-4-2-1-3-11(13)7-14(21)19(24)25)9-20-18(23)12-5-6-15-16(8-12)27-10-26-15/h5-6,8,11,13-14H,1-4,7,9-10H2,(H,20,23)(H,24,25)
InChIKeyARDOCIRIJVQQCZ-UHFFFAOYSA-N
XLogP1.39
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 8574146
2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]cyclooctane-1-carboxylic acid
CID 120532904
cis-(1R,3S)-3-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120678706
1-[2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 138042183
N-[[2-(bromomethyl)cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 114317356
methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride
CID 139769422
2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-methylamino]acetic acid
CID 120513618
N-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 18145771
trans-(1R,2R)-2-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid
CID 842313
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 46791759
(2S,3aR,7aR)-1-[5-(acetamidomethyl)thiophene-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125153595
(2S,3aS,7aS)-1-[5-(acetamidomethyl)thiophene-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124682007

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 120513102) is 1-[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(NCC(=O)N1C(C(=O)O)CC2CCCCC21)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is ARDOCIRIJVQQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6/c22-17(21-13-4-2-1-3-11(13)7-14(21)19(24)25)9-20-18(23)12-5-6-15-16(8-12)27-10-26-15/h5-6,8,11,13-14H,1-4,7,9-10H2,(H,20,23)(H,24,25).
What are the key properties of 1-[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 374.39 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 120513102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).