ethyl 3-[5,6-dimethoxy-3-(4-methoxyphenyl)-2,3-dihydro-1H-indol-2-yl]propanoate

C22H27NO5 — CID 71065056

IUPACethyl 3-[5,6-dimethoxy-3-(4-methoxyphenyl)-2,3-dihydro-1H-indol-2-yl]propanoate
SMILESCCOC(=O)CCC1Nc2cc(OC)c(OC)cc2C1c1ccc(OC)cc1
InChIInChI=1S/C22H27NO5/c1-5-28-21(24)11-10-17-22(14-6-8-15(25-2)9-7-14)16-12-19(26-3)20(27-4)13-18(16)23-17/h6-9,12-13,17,22-23H,5,10-11H2,1-4H3
InChIKeyBCPULYFZXMJTEC-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.98
Rot. Bonds8

About ethyl 3-[5,6-dimethoxy-3-(4-methoxyphenyl)-2,3-dihydro-1H-indol-2-yl]propanoate

ethyl 3-[5,6-dimethoxy-3-(4-methoxyphenyl)-2,3-dihydro-1H-indol-2-yl]propanoate (PubChem CID 71065056) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is ethyl 3-[5,6-dimethoxy-3-(4-methoxyphenyl)-2,3-dihydro-1H-indol-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5,6-dimethoxy-3-(4-methoxyphenyl)-2,3-dihydro-1H-indol-2-yl]propanoate
PubChem CID71065056
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Nameethyl 3-[5,6-dimethoxy-3-(4-methoxyphenyl)-2,3-dihydro-1H-indol-2-yl]propanoate
SMILESCCOC(=O)CCC1Nc2cc(OC)c(OC)cc2C1c1ccc(OC)cc1
InChIInChI=1S/C22H27NO5/c1-5-28-21(24)11-10-17-22(14-6-8-15(25-2)9-7-14)16-12-19(26-3)20(27-4)13-18(16)23-17/h6-9,12-13,17,22-23H,5,10-11H2,1-4H3
InChIKeyBCPULYFZXMJTEC-UHFFFAOYSA-N
XLogP3.98
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5,6-dimethoxy-3-(4-methoxyphenyl)-2,3-dihydro-1H-indol-2-yl]propanoate?
The IUPAC name of ethyl 3-[5,6-dimethoxy-3-(4-methoxyphenyl)-2,3-dihydro-1H-indol-2-yl]propanoate (CID 71065056) is ethyl 3-[5,6-dimethoxy-3-(4-methoxyphenyl)-2,3-dihydro-1H-indol-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[5,6-dimethoxy-3-(4-methoxyphenyl)-2,3-dihydro-1H-indol-2-yl]propanoate?
The canonical SMILES for ethyl 3-[5,6-dimethoxy-3-(4-methoxyphenyl)-2,3-dihydro-1H-indol-2-yl]propanoate is CCOC(=O)CCC1Nc2cc(OC)c(OC)cc2C1c1ccc(OC)cc1.
What is the InChIKey of ethyl 3-[5,6-dimethoxy-3-(4-methoxyphenyl)-2,3-dihydro-1H-indol-2-yl]propanoate?
The InChIKey is BCPULYFZXMJTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-5-28-21(24)11-10-17-22(14-6-8-15(25-2)9-7-14)16-12-19(26-3)20(27-4)13-18(16)23-17/h6-9,12-13,17,22-23H,5,10-11H2,1-4H3.
What are the key properties of ethyl 3-[5,6-dimethoxy-3-(4-methoxyphenyl)-2,3-dihydro-1H-indol-2-yl]propanoate?
ethyl 3-[5,6-dimethoxy-3-(4-methoxyphenyl)-2,3-dihydro-1H-indol-2-yl]propanoate has a molecular weight of 385.46 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5,6-dimethoxy-3-(4-methoxyphenyl)-2,3-dihydro-1H-indol-2-yl]propanoate is sourced from PubChem (CID 71065056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).