(E)-3-(3-bromophenyl)-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)prop-2-enamide

C21H16BrN3O — CID 164623713

IUPAC(E)-3-(3-bromophenyl)-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(Br)c1)NCc1nccc2c1[nH]c1ccccc12
InChIInChI=1S/C21H16BrN3O/c22-15-5-3-4-14(12-15)8-9-20(26)24-13-19-21-17(10-11-23-19)16-6-1-2-7-18(16)25-21/h1-12,25H,13H2,(H,24,26)/b9-8+
InChIKeyQPDYOXCFOAKQEC-CMDGGOBGSA-N
MW406.28 g/mol
LogP4.81
Rot. Bonds4

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

(E)-3-(3-bromophenyl)-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)prop-2-enamide (PubChem CID 164623713) has the molecular formula C21H16BrN3O and a molecular weight of 406.28 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)prop-2-enamide
PubChem CID164623713
Molecular FormulaC21H16BrN3O
Molecular Weight406.28 g/mol
Exact Mass405.05
IUPAC Name(E)-3-(3-bromophenyl)-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(Br)c1)NCc1nccc2c1[nH]c1ccccc12
InChIInChI=1S/C21H16BrN3O/c22-15-5-3-4-14(12-15)8-9-20(26)24-13-19-21-17(10-11-23-19)16-6-1-2-7-18(16)25-21/h1-12,25H,13H2,(H,24,26)/b9-8+
InChIKeyQPDYOXCFOAKQEC-CMDGGOBGSA-N
XLogP4.81
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 54.81
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-(3-bromophenyl)-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-bromophenyl)-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)prop-2-enamide (CID 164623713) is (E)-3-(3-bromophenyl)-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromophenyl)-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromophenyl)-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)prop-2-enamide is O=C(/C=C/c1cccc(Br)c1)NCc1nccc2c1[nH]c1ccccc12.
What is the InChIKey of (E)-3-(3-bromophenyl)-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)prop-2-enamide?
The InChIKey is QPDYOXCFOAKQEC-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H16BrN3O/c22-15-5-3-4-14(12-15)8-9-20(26)24-13-19-21-17(10-11-23-19)16-6-1-2-7-18(16)25-21/h1-12,25H,13H2,(H,24,26)/b9-8+.
What are the key properties of (E)-3-(3-bromophenyl)-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)prop-2-enamide?
(E)-3-(3-bromophenyl)-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)prop-2-enamide has a molecular weight of 406.28 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromophenyl)-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)prop-2-enamide is sourced from PubChem (CID 164623713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).