(E)-3-[4-[3-(dimethylamino)propoxy]phenyl]-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide

C25H31N3O2 — CID 90677072

IUPAC(E)-3-[4-[3-(dimethylamino)propoxy]phenyl]-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide
SMILESCc1cc2ccccc2n1CCNC(=O)/C=C/c1ccc(OCCCN(C)C)cc1
InChIInChI=1S/C25H31N3O2/c1-20-19-22-7-4-5-8-24(22)28(20)17-15-26-25(29)14-11-21-9-12-23(13-10-21)30-18-6-16-27(2)3/h4-5,7-14,19H,6,15-18H2,1-3H3,(H,26,29)/b14-11+
InChIKeyWNRIBLHYTOPIKK-SDNWHVSQSA-N
MW405.54 g/mol
LogP4.11
Rot. Bonds10

About (E)-3-[4-[3-(dimethylamino)propoxy]phenyl]-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide

(E)-3-[4-[3-(dimethylamino)propoxy]phenyl]-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide (PubChem CID 90677072) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is (E)-3-[4-[3-(dimethylamino)propoxy]phenyl]-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[3-(dimethylamino)propoxy]phenyl]-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide
PubChem CID90677072
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name(E)-3-[4-[3-(dimethylamino)propoxy]phenyl]-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide
SMILESCc1cc2ccccc2n1CCNC(=O)/C=C/c1ccc(OCCCN(C)C)cc1
InChIInChI=1S/C25H31N3O2/c1-20-19-22-7-4-5-8-24(22)28(20)17-15-26-25(29)14-11-21-9-12-23(13-10-21)30-18-6-16-27(2)3/h4-5,7-14,19H,6,15-18H2,1-3H3,(H,26,29)/b14-11+
InChIKeyWNRIBLHYTOPIKK-SDNWHVSQSA-N
XLogP4.11
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[3-(dimethylamino)propoxy]phenyl]-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-[3-(dimethylamino)propoxy]phenyl]-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide (CID 90677072) is (E)-3-[4-[3-(dimethylamino)propoxy]phenyl]-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[3-(dimethylamino)propoxy]phenyl]-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-[3-(dimethylamino)propoxy]phenyl]-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide is Cc1cc2ccccc2n1CCNC(=O)/C=C/c1ccc(OCCCN(C)C)cc1.
What is the InChIKey of (E)-3-[4-[3-(dimethylamino)propoxy]phenyl]-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide?
The InChIKey is WNRIBLHYTOPIKK-SDNWHVSQSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-20-19-22-7-4-5-8-24(22)28(20)17-15-26-25(29)14-11-21-9-12-23(13-10-21)30-18-6-16-27(2)3/h4-5,7-14,19H,6,15-18H2,1-3H3,(H,26,29)/b14-11+.
What are the key properties of (E)-3-[4-[3-(dimethylamino)propoxy]phenyl]-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide?
(E)-3-[4-[3-(dimethylamino)propoxy]phenyl]-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide has a molecular weight of 405.54 g/mol, XLogP of 4.11, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-(dimethylamino)propoxy]phenyl]-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 90677072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).