(E)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C23H24F2N2O4 — CID 71499417

IUPAC(E)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCCc2c(C)[nH]c3c(F)cc(F)cc23)cc(OC)c1OC
InChIInChI=1S/C23H24F2N2O4/c1-13-16(17-11-15(24)12-18(25)22(17)27-13)7-8-26-21(28)6-5-14-9-19(29-2)23(31-4)20(10-14)30-3/h5-6,9-12,27H,7-8H2,1-4H3,(H,26,28)/b6-5+
InChIKeyBVBCFENETKDJRG-AATRIKPKSA-N
MW430.45 g/mol
LogP4.15
Rot. Bonds8

About (E)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 71499417) has the molecular formula C23H24F2N2O4 and a molecular weight of 430.45 g/mol. Its IUPAC name is (E)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID71499417
Molecular FormulaC23H24F2N2O4
Molecular Weight430.45 g/mol
Exact Mass430.17
IUPAC Name(E)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCCc2c(C)[nH]c3c(F)cc(F)cc23)cc(OC)c1OC
InChIInChI=1S/C23H24F2N2O4/c1-13-16(17-11-15(24)12-18(25)22(17)27-13)7-8-26-21(28)6-5-14-9-19(29-2)23(31-4)20(10-14)30-3/h5-6,9-12,27H,7-8H2,1-4H3,(H,26,28)/b6-5+
InChIKeyBVBCFENETKDJRG-AATRIKPKSA-N
XLogP4.15
TPSA72.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 16814041
N-[2-(4,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 91138796
(E)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26594326
(E)-N-(2-methylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7762009
(E)-N-but-3-ynyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 90537887
N-decyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75211078
(E)-N-[2-(5-fluoro-2-methylindol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 71499289
N-(cyanomethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3488907
N-(4-pyrrolidin-1-ylbutyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75355316
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 9210510
3-[[(E)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 102534682
methyl 2,5-bis[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]pentanoate
CID 15957875

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 71499417) is (E)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)NCCc2c(C)[nH]c3c(F)cc(F)cc23)cc(OC)c1OC.
What is the InChIKey of (E)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is BVBCFENETKDJRG-AATRIKPKSA-N. The full InChI is InChI=1S/C23H24F2N2O4/c1-13-16(17-11-15(24)12-18(25)22(17)27-13)7-8-26-21(28)6-5-14-9-19(29-2)23(31-4)20(10-14)30-3/h5-6,9-12,27H,7-8H2,1-4H3,(H,26,28)/b6-5+.
What are the key properties of (E)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 430.45 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 71499417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).