(E)-3-(3,5-difluorophenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide

C28H21F2N3O2 — CID 130246877

IUPAC(E)-3-(3,5-difluorophenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
SMILESCOc1ccc(-c2nc(CNC(=O)/C=C/c3cc(F)cc(F)c3)cc3c2[nH]c2ccccc23)cc1
InChIInChI=1S/C28H21F2N3O2/c1-35-22-9-7-18(8-10-22)27-28-24(23-4-2-3-5-25(23)33-28)15-21(32-27)16-31-26(34)11-6-17-12-19(29)14-20(30)13-17/h2-15,33H,16H2,1H3,(H,31,34)/b11-6+
InChIKeyPTXIJMMACJVZIB-IZZDOVSWSA-N
MW469.49 g/mol
LogP6.00
Rot. Bonds6

About (E)-3-(3,5-difluorophenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide

(E)-3-(3,5-difluorophenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide (PubChem CID 130246877) has the molecular formula C28H21F2N3O2 and a molecular weight of 469.49 g/mol. Its IUPAC name is (E)-3-(3,5-difluorophenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,5-difluorophenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
PubChem CID130246877
Molecular FormulaC28H21F2N3O2
Molecular Weight469.49 g/mol
Exact Mass469.16
IUPAC Name(E)-3-(3,5-difluorophenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
SMILESCOc1ccc(-c2nc(CNC(=O)/C=C/c3cc(F)cc(F)c3)cc3c2[nH]c2ccccc23)cc1
InChIInChI=1S/C28H21F2N3O2/c1-35-22-9-7-18(8-10-22)27-28-24(23-4-2-3-5-25(23)33-28)15-21(32-27)16-31-26(34)11-6-17-12-19(29)14-20(30)13-17/h2-15,33H,16H2,1H3,(H,31,34)/b11-6+
InChIKeyPTXIJMMACJVZIB-IZZDOVSWSA-N
XLogP6.00
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.49
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3,5-difluorophenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,5-difluorophenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide (CID 130246877) is (E)-3-(3,5-difluorophenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,5-difluorophenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,5-difluorophenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide is COc1ccc(-c2nc(CNC(=O)/C=C/c3cc(F)cc(F)c3)cc3c2[nH]c2ccccc23)cc1.
What is the InChIKey of (E)-3-(3,5-difluorophenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide?
The InChIKey is PTXIJMMACJVZIB-IZZDOVSWSA-N. The full InChI is InChI=1S/C28H21F2N3O2/c1-35-22-9-7-18(8-10-22)27-28-24(23-4-2-3-5-25(23)33-28)15-21(32-27)16-31-26(34)11-6-17-12-19(29)14-20(30)13-17/h2-15,33H,16H2,1H3,(H,31,34)/b11-6+.
What are the key properties of (E)-3-(3,5-difluorophenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide?
(E)-3-(3,5-difluorophenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide has a molecular weight of 469.49 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-difluorophenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 130246877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).