(E)-2-(1H-benzimidazol-2-yl)-3-(9-ethylcarbazol-3-yl)-1-phenylprop-2-en-1-one

C30H23N3O — CID 6074890

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-(9-ethylcarbazol-3-yl)-1-phenylprop-2-en-1-one
SMILESCCn1c2ccccc2c2cc(/C=C(/C(=O)c3ccccc3)c3nc4ccccc4[nH]3)ccc21
InChIInChI=1S/C30H23N3O/c1-2-33-27-15-9-6-12-22(27)23-18-20(16-17-28(23)33)19-24(29(34)21-10-4-3-5-11-21)30-31-25-13-7-8-14-26(25)32-30/h3-19H,2H2,1H3,(H,31,32)/b24-19-
InChIKeyMVRBBBXASCMHMB-CLCOLTQESA-N
MW441.53 g/mol
LogP7.11
Rot. Bonds5

About (E)-2-(1H-benzimidazol-2-yl)-3-(9-ethylcarbazol-3-yl)-1-phenylprop-2-en-1-one

(E)-2-(1H-benzimidazol-2-yl)-3-(9-ethylcarbazol-3-yl)-1-phenylprop-2-en-1-one (PubChem CID 6074890) has the molecular formula C30H23N3O and a molecular weight of 441.53 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-(9-ethylcarbazol-3-yl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-(9-ethylcarbazol-3-yl)-1-phenylprop-2-en-1-one
PubChem CID6074890
Molecular FormulaC30H23N3O
Molecular Weight441.53 g/mol
Exact Mass441.18
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-(9-ethylcarbazol-3-yl)-1-phenylprop-2-en-1-one
SMILESCCn1c2ccccc2c2cc(/C=C(/C(=O)c3ccccc3)c3nc4ccccc4[nH]3)ccc21
InChIInChI=1S/C30H23N3O/c1-2-33-27-15-9-6-12-22(27)23-18-20(16-17-28(23)33)19-24(29(34)21-10-4-3-5-11-21)30-31-25-13-7-8-14-26(25)32-30/h3-19H,2H2,1H3,(H,31,32)/b24-19-
InChIKeyMVRBBBXASCMHMB-CLCOLTQESA-N
XLogP7.11
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 57.11
H-Bond Donors ≤ 51
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)-2-(1H-benzimidazol-2-yl)-3-(9-ethylcarbazol-3-yl)-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-(9-ethylcarbazol-3-yl)-1-phenylprop-2-en-1-one (CID 6074890) is (E)-2-(1H-benzimidazol-2-yl)-3-(9-ethylcarbazol-3-yl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-(9-ethylcarbazol-3-yl)-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-(9-ethylcarbazol-3-yl)-1-phenylprop-2-en-1-one is CCn1c2ccccc2c2cc(/C=C(/C(=O)c3ccccc3)c3nc4ccccc4[nH]3)ccc21.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-(9-ethylcarbazol-3-yl)-1-phenylprop-2-en-1-one?
The InChIKey is MVRBBBXASCMHMB-CLCOLTQESA-N. The full InChI is InChI=1S/C30H23N3O/c1-2-33-27-15-9-6-12-22(27)23-18-20(16-17-28(23)33)19-24(29(34)21-10-4-3-5-11-21)30-31-25-13-7-8-14-26(25)32-30/h3-19H,2H2,1H3,(H,31,32)/b24-19-.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-(9-ethylcarbazol-3-yl)-1-phenylprop-2-en-1-one?
(E)-2-(1H-benzimidazol-2-yl)-3-(9-ethylcarbazol-3-yl)-1-phenylprop-2-en-1-one has a molecular weight of 441.53 g/mol, XLogP of 7.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-3-(9-ethylcarbazol-3-yl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 6074890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).