ethyl 2-(1H-indol-3-yl)acetate;2-(1H-indol-3-yl)acetic acid;2-(1H-indol-3-yl)propanoic acid;methyl 3-(2-ethoxy-2-oxoethyl)indole-1-carboxylate;methyl 3-(1-ethoxy-1-oxopropan-2-yl)indole-1-carboxylate

C62H65N5O14 — CID 158509619

About ethyl 2-(1H-indol-3-yl)acetate;2-(1H-indol-3-yl)acetic acid;2-(1H-indol-3-yl)propanoic acid;methyl 3-(2-ethoxy-2-oxoethyl)indole-1-carboxylate;methyl 3-(1-ethoxy-1-oxopropan-2-yl)indole-1-carboxylate

ethyl 2-(1H-indol-3-yl)acetate;2-(1H-indol-3-yl)acetic acid;2-(1H-indol-3-yl)propanoic acid;methyl 3-(2-ethoxy-2-oxoethyl)indole-1-carboxylate;methyl 3-(1-ethoxy-1-oxopropan-2-yl)indole-1-carboxylate (PubChem CID 158509619) has the molecular formula C62H65N5O14 and a molecular weight of 1104.22 g/mol. Its IUPAC name is ethyl 2-(1H-indol-3-yl)acetate;2-(1H-indol-3-yl)acetic acid;2-(1H-indol-3-yl)propanoic acid;methyl 3-(2-ethoxy-2-oxoethyl)indole-1-carboxylate;methyl 3-(1-ethoxy-1-oxopropan-2-yl)indole-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-(1H-indol-3-yl)acetate;2-(1H-indol-3-yl)acetic acid;2-(1H-indol-3-yl)propanoic acid;methyl 3-(2-ethoxy-2-oxoethyl)indole-1-carboxylate;methyl 3-(1-ethoxy-1-oxopropan-2-yl)indole-1-carboxylate
• PubChem CID: 158509619
• Molecular Formula: C62H65N5O14
• Molecular Weight: 1104.22 g/mol
• Exact Mass: 1103.45
• IUPAC Name: ethyl 2-(1H-indol-3-yl)acetate;2-(1H-indol-3-yl)acetic acid;2-(1H-indol-3-yl)propanoic acid;methyl 3-(2-ethoxy-2-oxoethyl)indole-1-carboxylate;methyl 3-(1-ethoxy-1-oxopropan-2-yl)indole-1-carboxylate
• SMILES: CC(C(=O)O)c1c[nH]c2ccccc12.CCOC(=O)C(C)c1cn(C(=O)OC)c2ccccc12.CCOC(=O)Cc1c[nH]c2ccccc12.CCOC(=O)Cc1cn(C(=O)OC)c2ccccc12.O=C(O)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C15H17NO4.C14H15NO4.C12H13NO2.C11H11NO2.C10H9NO2/c1-4-20-14(17)10(2)12-9-16(15(18)19-3)13-8-6-5-7-11(12)13;1-3-19-13(16)8-10-9-15(14(17)18-2)12-7-5-4-6-11(10)12;1-2-15-12(14)7-9-8-13-11-6-4-3-5-10(9)11;1-7(11(13)14)9-6-12-10-5-3-2-4-8(9)10;12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h5-10H,4H2,1-3H3;4-7,9H,3,8H2,1-2H3;3-6,8,13H,2,7H2,1H3;2-7,12H,1H3,(H,13,14);1-4,6,11H,5H2,(H,12,13)
• InChIKey: HKWUOVLFACKOCU-UHFFFAOYSA-N
• XLogP: 11.71
• TPSA: 263.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1104.22
LogP ≤ 5	11.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1H-indol-3-yl)acetate;2-(1H-indol-3-yl)acetic acid;2-(1H-indol-3-yl)propanoic acid;methyl 3-(2-ethoxy-2-oxoethyl)indole-1-carboxylate;methyl 3-(1-ethoxy-1-oxopropan-2-yl)indole-1-carboxylate?

The IUPAC name of ethyl 2-(1H-indol-3-yl)acetate;2-(1H-indol-3-yl)acetic acid;2-(1H-indol-3-yl)propanoic acid;methyl 3-(2-ethoxy-2-oxoethyl)indole-1-carboxylate;methyl 3-(1-ethoxy-1-oxopropan-2-yl)indole-1-carboxylate (CID 158509619) is ethyl 2-(1H-indol-3-yl)acetate;2-(1H-indol-3-yl)acetic acid;2-(1H-indol-3-yl)propanoic acid;methyl 3-(2-ethoxy-2-oxoethyl)indole-1-carboxylate;methyl 3-(1-ethoxy-1-oxopropan-2-yl)indole-1-carboxylate.

What is the SMILES notation for ethyl 2-(1H-indol-3-yl)acetate;2-(1H-indol-3-yl)acetic acid;2-(1H-indol-3-yl)propanoic acid;methyl 3-(2-ethoxy-2-oxoethyl)indole-1-carboxylate;methyl 3-(1-ethoxy-1-oxopropan-2-yl)indole-1-carboxylate?

The canonical SMILES for ethyl 2-(1H-indol-3-yl)acetate;2-(1H-indol-3-yl)acetic acid;2-(1H-indol-3-yl)propanoic acid;methyl 3-(2-ethoxy-2-oxoethyl)indole-1-carboxylate;methyl 3-(1-ethoxy-1-oxopropan-2-yl)indole-1-carboxylate is CC(C(=O)O)c1c[nH]c2ccccc12.CCOC(=O)C(C)c1cn(C(=O)OC)c2ccccc12.CCOC(=O)Cc1c[nH]c2ccccc12.CCOC(=O)Cc1cn(C(=O)OC)c2ccccc12.O=C(O)Cc1c[nH]c2ccccc12.

What is the InChIKey of ethyl 2-(1H-indol-3-yl)acetate;2-(1H-indol-3-yl)acetic acid;2-(1H-indol-3-yl)propanoic acid;methyl 3-(2-ethoxy-2-oxoethyl)indole-1-carboxylate;methyl 3-(1-ethoxy-1-oxopropan-2-yl)indole-1-carboxylate?

The InChIKey is HKWUOVLFACKOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4.C14H15NO4.C12H13NO2.C11H11NO2.C10H9NO2/c1-4-20-14(17)10(2)12-9-16(15(18)19-3)13-8-6-5-7-11(12)13;1-3-19-13(16)8-10-9-15(14(17)18-2)12-7-5-4-6-11(10)12;1-2-15-12(14)7-9-8-13-11-6-4-3-5-10(9)11;1-7(11(13)14)9-6-12-10-5-3-2-4-8(9)10;12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h5-10H,4H2,1-3H3;4-7,9H,3,8H2,1-2H3;3-6,8,13H,2,7H2,1H3;2-7,12H,1H3,(H,13,14);1-4,6,11H,5H2,(H,12,13).

What are the key properties of ethyl 2-(1H-indol-3-yl)acetate;2-(1H-indol-3-yl)acetic acid;2-(1H-indol-3-yl)propanoic acid;methyl 3-(2-ethoxy-2-oxoethyl)indole-1-carboxylate;methyl 3-(1-ethoxy-1-oxopropan-2-yl)indole-1-carboxylate?

ethyl 2-(1H-indol-3-yl)acetate;2-(1H-indol-3-yl)acetic acid;2-(1H-indol-3-yl)propanoic acid;methyl 3-(2-ethoxy-2-oxoethyl)indole-1-carboxylate;methyl 3-(1-ethoxy-1-oxopropan-2-yl)indole-1-carboxylate has a molecular weight of 1104.22 g/mol, XLogP of 11.71, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(1H-indol-3-yl)acetate;2-(1H-indol-3-yl)acetic acid;2-(1H-indol-3-yl)propanoic acid;methyl 3-(2-ethoxy-2-oxoethyl)indole-1-carboxylate;methyl 3-(1-ethoxy-1-oxopropan-2-yl)indole-1-carboxylate is sourced from PubChem (CID 158509619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).