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

C27H18Cl2FN3O — CID 130247224

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCc1cc2c([nH]c3ccccc32)c(-c2cccc(F)c2)n1
InChIInChI=1S/C27H18Cl2FN3O/c28-22-10-8-16(12-23(22)29)9-11-25(34)31-15-19-14-21-20-6-1-2-7-24(20)33-27(21)26(32-19)17-4-3-5-18(30)13-17/h1-14,33H,15H2,(H,31,34)/b11-9+
InChIKeyLBQFSVJJZLWBJG-PKNBQFBNSA-N
MW490.37 g/mol
LogP7.16
Rot. Bonds5

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

(E)-3-(3,4-dichlorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide (PubChem CID 130247224) has the molecular formula C27H18Cl2FN3O and a molecular weight of 490.37 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
PubChem CID130247224
Molecular FormulaC27H18Cl2FN3O
Molecular Weight490.37 g/mol
Exact Mass489.08
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCc1cc2c([nH]c3ccccc32)c(-c2cccc(F)c2)n1
InChIInChI=1S/C27H18Cl2FN3O/c28-22-10-8-16(12-23(22)29)9-11-25(34)31-15-19-14-21-20-6-1-2-7-24(20)33-27(21)26(32-19)17-4-3-5-18(30)13-17/h1-14,33H,15H2,(H,31,34)/b11-9+
InChIKeyLBQFSVJJZLWBJG-PKNBQFBNSA-N
XLogP7.16
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.37
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dichlorophenyl)-[4-[[3-(5-fluoro-1H-indol-3-yl)propylamino]methyl]piperidin-1-yl]methanone
CID 168298410
(E)-3-(3,4-dichlorophenyl)-1-[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 9849217
(R)-N-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-2-fluorobenzamide
CID 11163693
2-(3,4-Dichlorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]ethanone
CID 15697379
1-[1-(4-Chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-B]indol-2-YL]-2-{[(4-fluorophenyl)methyl]sulfanyl}ethan-1-one
CID 16031114
(E)-N-(5-(4-(1H-indol-3-yl)piperidin-1-yl)pentyl)-3-(3,4-dichlorophenyl)acrylamide
CID 44296087
2-benzoyl-1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 46359963
(E)-3-(4-chlorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
CID 130247513
(E)-3-(3,5-difluorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
CID 130247667
(E)-3-(4-fluorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
CID 130247827
[1-(4-chlorophenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl](3,4-dichlorophenyl)methanone
CID 3620243
(E)-3-(3,4-Dichloro-phenyl)-N-{4-[4-(1H-indol-3-yl)-piperidin-1-ylmethyl]-cyclohexyl}-acrylamide
CID 9870980

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide (CID 130247224) is (E)-3-(3,4-dichlorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCc1cc2c([nH]c3ccccc32)c(-c2cccc(F)c2)n1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide?
The InChIKey is LBQFSVJJZLWBJG-PKNBQFBNSA-N. The full InChI is InChI=1S/C27H18Cl2FN3O/c28-22-10-8-16(12-23(22)29)9-11-25(34)31-15-19-14-21-20-6-1-2-7-24(20)33-27(21)26(32-19)17-4-3-5-18(30)13-17/h1-14,33H,15H2,(H,31,34)/b11-9+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide has a molecular weight of 490.37 g/mol, XLogP of 7.16, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 130247224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).