methyl 3-[2-(1,3-benzodioxole-5-carbonyl)-1H-indol-3-yl]-2-[(2-chloroacetyl)amino]propanoate

C22H19ClN2O6 — CID 58387236

IUPACmethyl 3-[2-(1,3-benzodioxole-5-carbonyl)-1H-indol-3-yl]-2-[(2-chloroacetyl)amino]propanoate
SMILESCOC(=O)C(Cc1c(C(=O)c2ccc3c(c2)OCO3)[nH]c2ccccc12)NC(=O)CCl
InChIInChI=1S/C22H19ClN2O6/c1-29-22(28)16(24-19(26)10-23)9-14-13-4-2-3-5-15(13)25-20(14)21(27)12-6-7-17-18(8-12)31-11-30-17/h2-8,16,25H,9-11H2,1H3,(H,24,26)
InChIKeyLYDFHBVOWVMTNK-UHFFFAOYSA-N
MW442.86 g/mol
LogP2.57
Rot. Bonds7

About methyl 3-[2-(1,3-benzodioxole-5-carbonyl)-1H-indol-3-yl]-2-[(2-chloroacetyl)amino]propanoate

methyl 3-[2-(1,3-benzodioxole-5-carbonyl)-1H-indol-3-yl]-2-[(2-chloroacetyl)amino]propanoate (PubChem CID 58387236) has the molecular formula C22H19ClN2O6 and a molecular weight of 442.86 g/mol. Its IUPAC name is methyl 3-[2-(1,3-benzodioxole-5-carbonyl)-1H-indol-3-yl]-2-[(2-chloroacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(1,3-benzodioxole-5-carbonyl)-1H-indol-3-yl]-2-[(2-chloroacetyl)amino]propanoate
PubChem CID58387236
Molecular FormulaC22H19ClN2O6
Molecular Weight442.86 g/mol
Exact Mass442.09
IUPAC Namemethyl 3-[2-(1,3-benzodioxole-5-carbonyl)-1H-indol-3-yl]-2-[(2-chloroacetyl)amino]propanoate
SMILESCOC(=O)C(Cc1c(C(=O)c2ccc3c(c2)OCO3)[nH]c2ccccc12)NC(=O)CCl
InChIInChI=1S/C22H19ClN2O6/c1-29-22(28)16(24-19(26)10-23)9-14-13-4-2-3-5-15(13)25-20(14)21(27)12-6-7-17-18(8-12)31-11-30-17/h2-8,16,25H,9-11H2,1H3,(H,24,26)
InChIKeyLYDFHBVOWVMTNK-UHFFFAOYSA-N
XLogP2.57
TPSA106.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.86
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[[2-(1,3-benzodioxole-5-carbonyl)-1H-indol-3-yl]methyl]-1-methylpiperazine-2,5-dione
CID 45109887
(2S)-2-acetamido-3-[2-(4-methoxybenzoyl)-1H-indol-3-yl]propanoic acid
CID 175508915
methyl (2S)-2-[(2-acetamidoacetyl)amino]-3-(2-phenyl-1H-indol-3-yl)propanoate
CID 102236809
methyl 2-acetamido-3-(2-phenyl-1H-indol-3-yl)propanoate
CID 102519475
methyl (2S)-3-(1,3-benzodioxol-5-yl)-2-(methoxycarbonylamino)propanoate
CID 166107082
methyl 2-acetamido-3-(1,3-benzodioxol-5-yl)propanoate
CID 10879983
methyl 2-[[2-[3-(1,3-benzodioxol-5-yl)propanoyloxy]acetyl]amino]-3-phenylpropanoate
CID 55472164
1,3-benzodioxol-5-yl(1H-indol-3-yl)methanone
CID 43161266
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1H-indole-2-carboxamide
CID 110851797
methyl (2S)-3-[2-[(4-methoxyphenyl)methyl]-1H-indol-3-yl]-2-(propanoylamino)propanoate
CID 170557356
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide
CID 3554698
(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide
CID 69323403

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(1,3-benzodioxole-5-carbonyl)-1H-indol-3-yl]-2-[(2-chloroacetyl)amino]propanoate?
The IUPAC name of methyl 3-[2-(1,3-benzodioxole-5-carbonyl)-1H-indol-3-yl]-2-[(2-chloroacetyl)amino]propanoate (CID 58387236) is methyl 3-[2-(1,3-benzodioxole-5-carbonyl)-1H-indol-3-yl]-2-[(2-chloroacetyl)amino]propanoate.
What is the SMILES notation for methyl 3-[2-(1,3-benzodioxole-5-carbonyl)-1H-indol-3-yl]-2-[(2-chloroacetyl)amino]propanoate?
The canonical SMILES for methyl 3-[2-(1,3-benzodioxole-5-carbonyl)-1H-indol-3-yl]-2-[(2-chloroacetyl)amino]propanoate is COC(=O)C(Cc1c(C(=O)c2ccc3c(c2)OCO3)[nH]c2ccccc12)NC(=O)CCl.
What is the InChIKey of methyl 3-[2-(1,3-benzodioxole-5-carbonyl)-1H-indol-3-yl]-2-[(2-chloroacetyl)amino]propanoate?
The InChIKey is LYDFHBVOWVMTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O6/c1-29-22(28)16(24-19(26)10-23)9-14-13-4-2-3-5-15(13)25-20(14)21(27)12-6-7-17-18(8-12)31-11-30-17/h2-8,16,25H,9-11H2,1H3,(H,24,26).
What are the key properties of methyl 3-[2-(1,3-benzodioxole-5-carbonyl)-1H-indol-3-yl]-2-[(2-chloroacetyl)amino]propanoate?
methyl 3-[2-(1,3-benzodioxole-5-carbonyl)-1H-indol-3-yl]-2-[(2-chloroacetyl)amino]propanoate has a molecular weight of 442.86 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(1,3-benzodioxole-5-carbonyl)-1H-indol-3-yl]-2-[(2-chloroacetyl)amino]propanoate is sourced from PubChem (CID 58387236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).