(E)-N-[[9-(3-fluorophenyl)pyrido[3,4-b]indol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide

C28H22FN3O2 — CID 130247882

IUPAC(E)-N-[[9-(3-fluorophenyl)pyrido[3,4-b]indol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCc2cc3c4ccccc4n(-c4cccc(F)c4)c3cn2)cc1
InChIInChI=1S/C28H22FN3O2/c1-34-23-12-9-19(10-13-23)11-14-28(33)31-17-21-16-25-24-7-2-3-8-26(24)32(27(25)18-30-21)22-6-4-5-20(29)15-22/h2-16,18H,17H2,1H3,(H,31,33)/b14-11+
InChIKeyNWJWRHVHKZNTSG-SDNWHVSQSA-N
MW451.50 g/mol
LogP5.66
Rot. Bonds6

About (E)-N-[[9-(3-fluorophenyl)pyrido[3,4-b]indol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-[[9-(3-fluorophenyl)pyrido[3,4-b]indol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 130247882) has the molecular formula C28H22FN3O2 and a molecular weight of 451.50 g/mol. Its IUPAC name is (E)-N-[[9-(3-fluorophenyl)pyrido[3,4-b]indol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[9-(3-fluorophenyl)pyrido[3,4-b]indol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID130247882
Molecular FormulaC28H22FN3O2
Molecular Weight451.50 g/mol
Exact Mass451.17
IUPAC Name(E)-N-[[9-(3-fluorophenyl)pyrido[3,4-b]indol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCc2cc3c4ccccc4n(-c4cccc(F)c4)c3cn2)cc1
InChIInChI=1S/C28H22FN3O2/c1-34-23-12-9-19(10-13-23)11-14-28(33)31-17-21-16-25-24-7-2-3-8-26(24)32(27(25)18-30-21)22-6-4-5-20(29)15-22/h2-16,18H,17H2,1H3,(H,31,33)/b14-11+
InChIKeyNWJWRHVHKZNTSG-SDNWHVSQSA-N
XLogP5.66
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.50
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[[9-(3,5-difluorophenyl)pyrido[3,4-b]indol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 130247519
(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-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide
CID 130247832
(E)-3-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 2478274
3-(4-methoxyphenyl)-N-[[3-[[3-(4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide
CID 1011377
(E)-N-[[1-(4-hydroxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 137243933
(E)-3-(4-fluorophenyl)-N-[(1-methyl-9H-pyrido[3,4-b]indol-3-yl)methyl]prop-2-enamide
CID 164615151
3-[[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 108767692
(E)-3-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 7772448
(E)-3-(4-methoxyphenyl)-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]prop-2-enamide
CID 122353175
(E)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 121122617
(E)-3-(3-fluorophenyl)-N-[(6-methyl-2-pyridinyl)methyl]prop-2-enamide
CID 86820691

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[9-(3-fluorophenyl)pyrido[3,4-b]indol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[9-(3-fluorophenyl)pyrido[3,4-b]indol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 130247882) is (E)-N-[[9-(3-fluorophenyl)pyrido[3,4-b]indol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[9-(3-fluorophenyl)pyrido[3,4-b]indol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[9-(3-fluorophenyl)pyrido[3,4-b]indol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NCc2cc3c4ccccc4n(-c4cccc(F)c4)c3cn2)cc1.
What is the InChIKey of (E)-N-[[9-(3-fluorophenyl)pyrido[3,4-b]indol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is NWJWRHVHKZNTSG-SDNWHVSQSA-N. The full InChI is InChI=1S/C28H22FN3O2/c1-34-23-12-9-19(10-13-23)11-14-28(33)31-17-21-16-25-24-7-2-3-8-26(24)32(27(25)18-30-21)22-6-4-5-20(29)15-22/h2-16,18H,17H2,1H3,(H,31,33)/b14-11+.
What are the key properties of (E)-N-[[9-(3-fluorophenyl)pyrido[3,4-b]indol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[[9-(3-fluorophenyl)pyrido[3,4-b]indol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 451.50 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[9-(3-fluorophenyl)pyrido[3,4-b]indol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 130247882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).