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

C30H25F2N3O4 — CID 130247840

IUPAC(E)-3-(3,5-difluorophenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
SMILESCOc1cc(-c2nc(CNC(=O)/C=C/c3cc(F)cc(F)c3)cc3c2[nH]c2ccccc23)cc(OC)c1OC
InChIInChI=1S/C30H25F2N3O4/c1-37-25-12-18(13-26(38-2)30(25)39-3)28-29-23(22-6-4-5-7-24(22)35-29)15-21(34-28)16-33-27(36)9-8-17-10-19(31)14-20(32)11-17/h4-15,35H,16H2,1-3H3,(H,33,36)/b9-8+
InChIKeyTYUQKIGHLFWRBX-CMDGGOBGSA-N
MW529.54 g/mol
LogP6.02
Rot. Bonds8

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

(E)-3-(3,5-difluorophenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide (PubChem CID 130247840) has the molecular formula C30H25F2N3O4 and a molecular weight of 529.54 g/mol. Its IUPAC name is (E)-3-(3,5-difluorophenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,5-difluorophenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
PubChem CID130247840
Molecular FormulaC30H25F2N3O4
Molecular Weight529.54 g/mol
Exact Mass529.18
IUPAC Name(E)-3-(3,5-difluorophenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
SMILESCOc1cc(-c2nc(CNC(=O)/C=C/c3cc(F)cc(F)c3)cc3c2[nH]c2ccccc23)cc(OC)c1OC
InChIInChI=1S/C30H25F2N3O4/c1-37-25-12-18(13-26(38-2)30(25)39-3)28-29-23(22-6-4-5-7-24(22)35-29)15-21(34-28)16-33-27(36)9-8-17-10-19(31)14-20(32)11-17/h4-15,35H,16H2,1-3H3,(H,33,36)/b9-8+
InChIKeyTYUQKIGHLFWRBX-CMDGGOBGSA-N
XLogP6.02
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.54
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,5-difluorophenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide (CID 130247840) is (E)-3-(3,5-difluorophenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,5-difluorophenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide is COc1cc(-c2nc(CNC(=O)/C=C/c3cc(F)cc(F)c3)cc3c2[nH]c2ccccc23)cc(OC)c1OC.
What is the InChIKey of (E)-3-(3,5-difluorophenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide?
The InChIKey is TYUQKIGHLFWRBX-CMDGGOBGSA-N. The full InChI is InChI=1S/C30H25F2N3O4/c1-37-25-12-18(13-26(38-2)30(25)39-3)28-29-23(22-6-4-5-7-24(22)35-29)15-21(34-28)16-33-27(36)9-8-17-10-19(31)14-20(32)11-17/h4-15,35H,16H2,1-3H3,(H,33,36)/b9-8+.
What are the key properties of (E)-3-(3,5-difluorophenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide?
(E)-3-(3,5-difluorophenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide has a molecular weight of 529.54 g/mol, XLogP of 6.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-difluorophenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 130247840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).