(E)-3-[4-[[2-(1,2-dimethylindol-6-yl)ethylamino]methyl]phenyl]prop-2-enal

C22H24N2O — CID 118150450

IUPAC(E)-3-[4-[[2-(1,2-dimethylindol-6-yl)ethylamino]methyl]phenyl]prop-2-enal
SMILESCc1cc2ccc(CCNCc3ccc(/C=C/C=O)cc3)cc2n1C
InChIInChI=1S/C22H24N2O/c1-17-14-21-10-9-19(15-22(21)24(17)2)11-12-23-16-20-7-5-18(6-8-20)4-3-13-25/h3-10,13-15,23H,11-12,16H2,1-2H3/b4-3+
InChIKeyHDQJKVXPWHMQMP-ONEGZZNKSA-N
MW332.45 g/mol
LogP4.03
Rot. Bonds7

About (E)-3-[4-[[2-(1,2-dimethylindol-6-yl)ethylamino]methyl]phenyl]prop-2-enal

(E)-3-[4-[[2-(1,2-dimethylindol-6-yl)ethylamino]methyl]phenyl]prop-2-enal (PubChem CID 118150450) has the molecular formula C22H24N2O and a molecular weight of 332.45 g/mol. Its IUPAC name is (E)-3-[4-[[2-(1,2-dimethylindol-6-yl)ethylamino]methyl]phenyl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[4-[[2-(1,2-dimethylindol-6-yl)ethylamino]methyl]phenyl]prop-2-enal
PubChem CID118150450
Molecular FormulaC22H24N2O
Molecular Weight332.45 g/mol
Exact Mass332.19
IUPAC Name(E)-3-[4-[[2-(1,2-dimethylindol-6-yl)ethylamino]methyl]phenyl]prop-2-enal
SMILESCc1cc2ccc(CCNCc3ccc(/C=C/C=O)cc3)cc2n1C
InChIInChI=1S/C22H24N2O/c1-17-14-21-10-9-19(15-22(21)24(17)2)11-12-23-16-20-7-5-18(6-8-20)4-3-13-25/h3-10,13-15,23H,11-12,16H2,1-2H3/b4-3+
InChIKeyHDQJKVXPWHMQMP-ONEGZZNKSA-N
XLogP4.03
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-(1,2-dimethylindol-6-yl)ethylamino]methyl]phenyl]prop-2-enal?
The IUPAC name of (E)-3-[4-[[2-(1,2-dimethylindol-6-yl)ethylamino]methyl]phenyl]prop-2-enal (CID 118150450) is (E)-3-[4-[[2-(1,2-dimethylindol-6-yl)ethylamino]methyl]phenyl]prop-2-enal.
What is the SMILES notation for (E)-3-[4-[[2-(1,2-dimethylindol-6-yl)ethylamino]methyl]phenyl]prop-2-enal?
The canonical SMILES for (E)-3-[4-[[2-(1,2-dimethylindol-6-yl)ethylamino]methyl]phenyl]prop-2-enal is Cc1cc2ccc(CCNCc3ccc(/C=C/C=O)cc3)cc2n1C.
What is the InChIKey of (E)-3-[4-[[2-(1,2-dimethylindol-6-yl)ethylamino]methyl]phenyl]prop-2-enal?
The InChIKey is HDQJKVXPWHMQMP-ONEGZZNKSA-N. The full InChI is InChI=1S/C22H24N2O/c1-17-14-21-10-9-19(15-22(21)24(17)2)11-12-23-16-20-7-5-18(6-8-20)4-3-13-25/h3-10,13-15,23H,11-12,16H2,1-2H3/b4-3+.
What are the key properties of (E)-3-[4-[[2-(1,2-dimethylindol-6-yl)ethylamino]methyl]phenyl]prop-2-enal?
(E)-3-[4-[[2-(1,2-dimethylindol-6-yl)ethylamino]methyl]phenyl]prop-2-enal has a molecular weight of 332.45 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-(1,2-dimethylindol-6-yl)ethylamino]methyl]phenyl]prop-2-enal is sourced from PubChem (CID 118150450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).