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

C22H18FN3O — CID 164615151

IUPAC(E)-3-(4-fluorophenyl)-N-[(1-methyl-9H-pyrido[3,4-b]indol-3-yl)methyl]prop-2-enamide
SMILESCc1nc(CNC(=O)/C=C/c2ccc(F)cc2)cc2c1[nH]c1ccccc12
InChIInChI=1S/C22H18FN3O/c1-14-22-19(18-4-2-3-5-20(18)26-22)12-17(25-14)13-24-21(27)11-8-15-6-9-16(23)10-7-15/h2-12,26H,13H2,1H3,(H,24,27)/b11-8+
InChIKeyBSEDMYXBQVMPRQ-DHZHZOJOSA-N
MW359.40 g/mol
LogP4.49
Rot. Bonds4

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

(E)-3-(4-fluorophenyl)-N-[(1-methyl-9H-pyrido[3,4-b]indol-3-yl)methyl]prop-2-enamide (PubChem CID 164615151) has the molecular formula C22H18FN3O and a molecular weight of 359.40 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-N-[(1-methyl-9H-pyrido[3,4-b]indol-3-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-N-[(1-methyl-9H-pyrido[3,4-b]indol-3-yl)methyl]prop-2-enamide
PubChem CID164615151
Molecular FormulaC22H18FN3O
Molecular Weight359.40 g/mol
Exact Mass359.14
IUPAC Name(E)-3-(4-fluorophenyl)-N-[(1-methyl-9H-pyrido[3,4-b]indol-3-yl)methyl]prop-2-enamide
SMILESCc1nc(CNC(=O)/C=C/c2ccc(F)cc2)cc2c1[nH]c1ccccc12
InChIInChI=1S/C22H18FN3O/c1-14-22-19(18-4-2-3-5-20(18)26-22)12-17(25-14)13-24-21(27)11-8-15-6-9-16(23)10-7-15/h2-12,26H,13H2,1H3,(H,24,27)/b11-8+
InChIKeyBSEDMYXBQVMPRQ-DHZHZOJOSA-N
XLogP4.49
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 54.49
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-N-[(1-methyl-9H-pyrido[3,4-b]indol-3-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-fluorophenyl)-N-[(1-methyl-9H-pyrido[3,4-b]indol-3-yl)methyl]prop-2-enamide (CID 164615151) is (E)-3-(4-fluorophenyl)-N-[(1-methyl-9H-pyrido[3,4-b]indol-3-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-N-[(1-methyl-9H-pyrido[3,4-b]indol-3-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-fluorophenyl)-N-[(1-methyl-9H-pyrido[3,4-b]indol-3-yl)methyl]prop-2-enamide is Cc1nc(CNC(=O)/C=C/c2ccc(F)cc2)cc2c1[nH]c1ccccc12.
What is the InChIKey of (E)-3-(4-fluorophenyl)-N-[(1-methyl-9H-pyrido[3,4-b]indol-3-yl)methyl]prop-2-enamide?
The InChIKey is BSEDMYXBQVMPRQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H18FN3O/c1-14-22-19(18-4-2-3-5-20(18)26-22)12-17(25-14)13-24-21(27)11-8-15-6-9-16(23)10-7-15/h2-12,26H,13H2,1H3,(H,24,27)/b11-8+.
What are the key properties of (E)-3-(4-fluorophenyl)-N-[(1-methyl-9H-pyrido[3,4-b]indol-3-yl)methyl]prop-2-enamide?
(E)-3-(4-fluorophenyl)-N-[(1-methyl-9H-pyrido[3,4-b]indol-3-yl)methyl]prop-2-enamide has a molecular weight of 359.40 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-N-[(1-methyl-9H-pyrido[3,4-b]indol-3-yl)methyl]prop-2-enamide is sourced from PubChem (CID 164615151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).