2-piperidin-1-ylethyl 3-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyphenyl]prop-2-enoate

C28H32N2O5 — CID 70534963

IUPAC2-piperidin-1-ylethyl 3-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyphenyl]prop-2-enoate
SMILESCOc1ccc2[nH]c(C)c(CC(=O)Oc3ccc(C=CC(=O)OCCN4CCCCC4)cc3)c2c1
InChIInChI=1S/C28H32N2O5/c1-20-24(25-18-23(33-2)11-12-26(25)29-20)19-28(32)35-22-9-6-21(7-10-22)8-13-27(31)34-17-16-30-14-4-3-5-15-30/h6-13,18,29H,3-5,14-17,19H2,1-2H3
InChIKeyBIGHFVFNUYYMBR-UHFFFAOYSA-N
MW476.57 g/mol
LogP4.68
Rot. Bonds9

About 2-piperidin-1-ylethyl 3-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyphenyl]prop-2-enoate

2-piperidin-1-ylethyl 3-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyphenyl]prop-2-enoate (PubChem CID 70534963) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is 2-piperidin-1-ylethyl 3-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name2-piperidin-1-ylethyl 3-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyphenyl]prop-2-enoate
PubChem CID70534963
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name2-piperidin-1-ylethyl 3-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyphenyl]prop-2-enoate
SMILESCOc1ccc2[nH]c(C)c(CC(=O)Oc3ccc(C=CC(=O)OCCN4CCCCC4)cc3)c2c1
InChIInChI=1S/C28H32N2O5/c1-20-24(25-18-23(33-2)11-12-26(25)29-20)19-28(32)35-22-9-6-21(7-10-22)8-13-27(31)34-17-16-30-14-4-3-5-15-30/h6-13,18,29H,3-5,14-17,19H2,1-2H3
InChIKeyBIGHFVFNUYYMBR-UHFFFAOYSA-N
XLogP4.68
TPSA80.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-(4-acetylpiperazin-1-yl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
CID 113212099
1-(4-ethylpiperazin-1-yl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
CID 113212097
N-cyclohexyl-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 113212089
2-[2-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyphenyl]acetyl]oxyethyl 2,6-diaminohexanoate
CID 70535695
3-[2-(4-cyclohexylpiperidin-1-yl)ethyl]-5-methoxy-2-methyl-1H-indole
CID 21313343
ethyl (E)-3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]prop-2-enoate
CID 23150314
4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]morpholine
CID 19438809
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
CID 113212148
ethyl 2-[2-(1-aminoethyl)-5-methoxy-1H-indol-3-yl]acetate
CID 70508513
2-piperidin-1-ylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 12658359
ethyl 2-methyl-5-(3-piperidin-1-ylpropoxy)-1H-indole-3-carboxylate
CID 127030511
2-amino-3-(5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid;ethane
CID 145142423

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ylethyl 3-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyphenyl]prop-2-enoate?
The IUPAC name of 2-piperidin-1-ylethyl 3-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyphenyl]prop-2-enoate (CID 70534963) is 2-piperidin-1-ylethyl 3-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyphenyl]prop-2-enoate.
What is the SMILES notation for 2-piperidin-1-ylethyl 3-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyphenyl]prop-2-enoate?
The canonical SMILES for 2-piperidin-1-ylethyl 3-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyphenyl]prop-2-enoate is COc1ccc2[nH]c(C)c(CC(=O)Oc3ccc(C=CC(=O)OCCN4CCCCC4)cc3)c2c1.
What is the InChIKey of 2-piperidin-1-ylethyl 3-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyphenyl]prop-2-enoate?
The InChIKey is BIGHFVFNUYYMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-20-24(25-18-23(33-2)11-12-26(25)29-20)19-28(32)35-22-9-6-21(7-10-22)8-13-27(31)34-17-16-30-14-4-3-5-15-30/h6-13,18,29H,3-5,14-17,19H2,1-2H3.
What are the key properties of 2-piperidin-1-ylethyl 3-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyphenyl]prop-2-enoate?
2-piperidin-1-ylethyl 3-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyphenyl]prop-2-enoate has a molecular weight of 476.57 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ylethyl 3-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyphenyl]prop-2-enoate is sourced from PubChem (CID 70534963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).