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

C21H22N2O2 — CID 22051600

IUPAC(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoic acid
SMILESCc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C21H22N2O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(24)25/h2-11,22-23H,12-14H2,1H3,(H,24,25)/b11-10+
InChIKeyXVXVAVCOKYEXMZ-ZHACJKMWSA-N
MW334.42 g/mol
LogP3.91
Rot. Bonds7

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

(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoic acid (PubChem CID 22051600) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoic acid
PubChem CID22051600
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoic acid
SMILESCc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C21H22N2O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(24)25/h2-11,22-23H,12-14H2,1H3,(H,24,25)/b11-10+
InChIKeyXVXVAVCOKYEXMZ-ZHACJKMWSA-N
XLogP3.91
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.91
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-enoic acid?
The IUPAC name of (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoic acid (CID 22051600) is (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoic acid is Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is XVXVAVCOKYEXMZ-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(24)25/h2-11,22-23H,12-14H2,1H3,(H,24,25)/b11-10+.
What are the key properties of (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 334.42 g/mol, XLogP of 3.91, 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-enoic acid is sourced from PubChem (CID 22051600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).