(E)-3-(4-fluoronaphthalen-1-yl)-N-(1H-indol-5-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide

C27H21FN2OS — CID 166375669

IUPAC(E)-3-(4-fluoronaphthalen-1-yl)-N-(1H-indol-5-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)c2ccccc12)N(Cc1ccc2[nH]ccc2c1)Cc1cccs1
InChIInChI=1S/C27H21FN2OS/c28-25-10-8-20(23-5-1-2-6-24(23)25)9-12-27(31)30(18-22-4-3-15-32-22)17-19-7-11-26-21(16-19)13-14-29-26/h1-16,29H,17-18H2/b12-9+
InChIKeyRWPIDGBQUHQVGS-FMIVXFBMSA-N
MW440.54 g/mol
LogP6.76
Rot. Bonds6

About (E)-3-(4-fluoronaphthalen-1-yl)-N-(1H-indol-5-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide

(E)-3-(4-fluoronaphthalen-1-yl)-N-(1H-indol-5-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide (PubChem CID 166375669) has the molecular formula C27H21FN2OS and a molecular weight of 440.54 g/mol. Its IUPAC name is (E)-3-(4-fluoronaphthalen-1-yl)-N-(1H-indol-5-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluoronaphthalen-1-yl)-N-(1H-indol-5-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
PubChem CID166375669
Molecular FormulaC27H21FN2OS
Molecular Weight440.54 g/mol
Exact Mass440.14
IUPAC Name(E)-3-(4-fluoronaphthalen-1-yl)-N-(1H-indol-5-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)c2ccccc12)N(Cc1ccc2[nH]ccc2c1)Cc1cccs1
InChIInChI=1S/C27H21FN2OS/c28-25-10-8-20(23-5-1-2-6-24(23)25)9-12-27(31)30(18-22-4-3-15-32-22)17-19-7-11-26-21(16-19)13-14-29-26/h1-16,29H,17-18H2/b12-9+
InChIKeyRWPIDGBQUHQVGS-FMIVXFBMSA-N
XLogP6.76
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4-fluoronaphthalen-1-yl)-N-(1H-indol-5-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-fluoronaphthalen-1-yl)-N-(1H-indol-5-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide (CID 166375669) is (E)-3-(4-fluoronaphthalen-1-yl)-N-(1H-indol-5-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-fluoronaphthalen-1-yl)-N-(1H-indol-5-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-fluoronaphthalen-1-yl)-N-(1H-indol-5-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide is O=C(/C=C/c1ccc(F)c2ccccc12)N(Cc1ccc2[nH]ccc2c1)Cc1cccs1.
What is the InChIKey of (E)-3-(4-fluoronaphthalen-1-yl)-N-(1H-indol-5-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The InChIKey is RWPIDGBQUHQVGS-FMIVXFBMSA-N. The full InChI is InChI=1S/C27H21FN2OS/c28-25-10-8-20(23-5-1-2-6-24(23)25)9-12-27(31)30(18-22-4-3-15-32-22)17-19-7-11-26-21(16-19)13-14-29-26/h1-16,29H,17-18H2/b12-9+.
What are the key properties of (E)-3-(4-fluoronaphthalen-1-yl)-N-(1H-indol-5-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
(E)-3-(4-fluoronaphthalen-1-yl)-N-(1H-indol-5-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide has a molecular weight of 440.54 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluoronaphthalen-1-yl)-N-(1H-indol-5-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 166375669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).