(E)-3-[3,4-bis(2-hydroxyethoxy)phenyl]-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide

C24H28N2O5 — CID 86765134

IUPAC(E)-3-[3,4-bis(2-hydroxyethoxy)phenyl]-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide
SMILESCc1cc2ccccc2n1CCNC(=O)/C=C/c1ccc(OCCO)c(OCCO)c1
InChIInChI=1S/C24H28N2O5/c1-18-16-20-4-2-3-5-21(20)26(18)11-10-25-24(29)9-7-19-6-8-22(30-14-12-27)23(17-19)31-15-13-28/h2-9,16-17,27-28H,10-15H2,1H3,(H,25,29)/b9-7+
InChIKeyTZRAKNUSEBSQQN-VQHVLOKHSA-N
MW424.50 g/mol
LogP2.52
Rot. Bonds11

About (E)-3-[3,4-bis(2-hydroxyethoxy)phenyl]-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide

(E)-3-[3,4-bis(2-hydroxyethoxy)phenyl]-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide (PubChem CID 86765134) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is (E)-3-[3,4-bis(2-hydroxyethoxy)phenyl]-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3,4-bis(2-hydroxyethoxy)phenyl]-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide
PubChem CID86765134
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name(E)-3-[3,4-bis(2-hydroxyethoxy)phenyl]-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide
SMILESCc1cc2ccccc2n1CCNC(=O)/C=C/c1ccc(OCCO)c(OCCO)c1
InChIInChI=1S/C24H28N2O5/c1-18-16-20-4-2-3-5-21(20)26(18)11-10-25-24(29)9-7-19-6-8-22(30-14-12-27)23(17-19)31-15-13-28/h2-9,16-17,27-28H,10-15H2,1H3,(H,25,29)/b9-7+
InChIKeyTZRAKNUSEBSQQN-VQHVLOKHSA-N
XLogP2.52
TPSA92.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,4-bis(2-hydroxyethoxy)phenyl]-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-[3,4-bis(2-hydroxyethoxy)phenyl]-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide (CID 86765134) is (E)-3-[3,4-bis(2-hydroxyethoxy)phenyl]-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3,4-bis(2-hydroxyethoxy)phenyl]-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3,4-bis(2-hydroxyethoxy)phenyl]-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide is Cc1cc2ccccc2n1CCNC(=O)/C=C/c1ccc(OCCO)c(OCCO)c1.
What is the InChIKey of (E)-3-[3,4-bis(2-hydroxyethoxy)phenyl]-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide?
The InChIKey is TZRAKNUSEBSQQN-VQHVLOKHSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-18-16-20-4-2-3-5-21(20)26(18)11-10-25-24(29)9-7-19-6-8-22(30-14-12-27)23(17-19)31-15-13-28/h2-9,16-17,27-28H,10-15H2,1H3,(H,25,29)/b9-7+.
What are the key properties of (E)-3-[3,4-bis(2-hydroxyethoxy)phenyl]-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide?
(E)-3-[3,4-bis(2-hydroxyethoxy)phenyl]-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide has a molecular weight of 424.50 g/mol, XLogP of 2.52, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,4-bis(2-hydroxyethoxy)phenyl]-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 86765134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).