(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide

C21H23N3O — CID 24888322

IUPAC(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
SMILESCc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(N)=O)cc1
InChIInChI=1S/C21H23N3O/c1-15-18(19-4-2-3-5-20(19)24-15)12-13-23-14-17-8-6-16(7-9-17)10-11-21(22)25/h2-11,23-24H,12-14H2,1H3,(H2,22,25)/b11-10+
InChIKeyVOZMMIFGJRFSNT-ZHACJKMWSA-N
MW333.44 g/mol
LogP3.31
Rot. Bonds7

About (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide

(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide (PubChem CID 24888322) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
PubChem CID24888322
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
SMILESCc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(N)=O)cc1
InChIInChI=1S/C21H23N3O/c1-15-18(19-4-2-3-5-20(19)24-15)12-13-23-14-17-8-6-16(7-9-17)10-11-21(22)25/h2-11,23-24H,12-14H2,1H3,(H2,22,25)/b11-10+
InChIKeyVOZMMIFGJRFSNT-ZHACJKMWSA-N
XLogP3.31
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide (CID 24888322) is (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide is Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(N)=O)cc1.
What is the InChIKey of (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide?
The InChIKey is VOZMMIFGJRFSNT-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H23N3O/c1-15-18(19-4-2-3-5-20(19)24-15)12-13-23-14-17-8-6-16(7-9-17)10-11-21(22)25/h2-11,23-24H,12-14H2,1H3,(H2,22,25)/b11-10+.
What are the key properties of (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide?
(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide has a molecular weight of 333.44 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 24888322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).