(E)-N-[[9-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide

C28H20F3N3O4 — CID 130247832

IUPAC(E)-N-[[9-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide
SMILESO=C(/C=C/c1cc(O)c(O)c(O)c1)NCc1cc2c3ccccc3n(-c3ccc(C(F)(F)F)cc3)c2cn1
InChIInChI=1S/C28H20F3N3O4/c29-28(30,31)17-6-8-19(9-7-17)34-22-4-2-1-3-20(22)21-13-18(32-15-23(21)34)14-33-26(37)10-5-16-11-24(35)27(38)25(36)12-16/h1-13,15,35-36,38H,14H2,(H,33,37)/b10-5+
InChIKeyXZUBTCJVPMGKAO-BJMVGYQFSA-N
MW519.48 g/mol
LogP5.64
Rot. Bonds5

About (E)-N-[[9-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide

(E)-N-[[9-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide (PubChem CID 130247832) has the molecular formula C28H20F3N3O4 and a molecular weight of 519.48 g/mol. Its IUPAC name is (E)-N-[[9-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[9-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide
PubChem CID130247832
Molecular FormulaC28H20F3N3O4
Molecular Weight519.48 g/mol
Exact Mass519.14
IUPAC Name(E)-N-[[9-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide
SMILESO=C(/C=C/c1cc(O)c(O)c(O)c1)NCc1cc2c3ccccc3n(-c3ccc(C(F)(F)F)cc3)c2cn1
InChIInChI=1S/C28H20F3N3O4/c29-28(30,31)17-6-8-19(9-7-17)34-22-4-2-1-3-20(22)21-13-18(32-15-23(21)34)14-33-26(37)10-5-16-11-24(35)27(38)25(36)12-16/h1-13,15,35-36,38H,14H2,(H,33,37)/b10-5+
InChIKeyXZUBTCJVPMGKAO-BJMVGYQFSA-N
XLogP5.64
TPSA107.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.48
LogP ≤ 55.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[[9-(4-hydroxy-3-methoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
CID 130247474
(E)-N-[[9-(3,5-difluorophenyl)pyrido[3,4-b]indol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 130247519
(E)-N-[[9-(3-fluorophenyl)pyrido[3,4-b]indol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 130247882
[9-(4-fluorophenyl)pyrido[3,4-b]indol-3-yl]methanol
CID 46907566
(E)-N-[[1-(4-chlorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 130247492
(E)-N-[[1-[4-(trifluoromethyl)phenyl]-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 130247495
(E)-3-pyridin-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 38108420
(E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 75364057
(E)-N-[[1-(4-hydroxy-3-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide
CID 137243907
(E)-N-[(3-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 9495702
N-[[1-[4-(trifluoromethyl)phenyl]indol-2-yl]methyl]prop-2-enamide
CID 168830334
3-(4-tert-butylphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 2929509

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[9-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[9-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide (CID 130247832) is (E)-N-[[9-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[9-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[9-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide is O=C(/C=C/c1cc(O)c(O)c(O)c1)NCc1cc2c3ccccc3n(-c3ccc(C(F)(F)F)cc3)c2cn1.
What is the InChIKey of (E)-N-[[9-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide?
The InChIKey is XZUBTCJVPMGKAO-BJMVGYQFSA-N. The full InChI is InChI=1S/C28H20F3N3O4/c29-28(30,31)17-6-8-19(9-7-17)34-22-4-2-1-3-20(22)21-13-18(32-15-23(21)34)14-33-26(37)10-5-16-11-24(35)27(38)25(36)12-16/h1-13,15,35-36,38H,14H2,(H,33,37)/b10-5+.
What are the key properties of (E)-N-[[9-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide?
(E)-N-[[9-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide has a molecular weight of 519.48 g/mol, XLogP of 5.64, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[9-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 130247832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).