2-(1H-benzimidazol-2-ylmethyl)-2-(4-methoxyphenyl)indene-1,3-dione

C24H18N2O3 — CID 984648

IUPAC2-(1H-benzimidazol-2-ylmethyl)-2-(4-methoxyphenyl)indene-1,3-dione
SMILESCOc1ccc(C2(Cc3nc4ccccc4[nH]3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C24H18N2O3/c1-29-16-12-10-15(11-13-16)24(14-21-25-19-8-4-5-9-20(19)26-21)22(27)17-6-2-3-7-18(17)23(24)28/h2-13H,14H2,1H3,(H,25,26)
InChIKeyVPMMGWBOTMJHSC-UHFFFAOYSA-N
MW382.42 g/mol
LogP4.13
Rot. Bonds4

About 2-(1H-benzimidazol-2-ylmethyl)-2-(4-methoxyphenyl)indene-1,3-dione

2-(1H-benzimidazol-2-ylmethyl)-2-(4-methoxyphenyl)indene-1,3-dione (PubChem CID 984648) has the molecular formula C24H18N2O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylmethyl)-2-(4-methoxyphenyl)indene-1,3-dione.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylmethyl)-2-(4-methoxyphenyl)indene-1,3-dione
PubChem CID984648
Molecular FormulaC24H18N2O3
Molecular Weight382.42 g/mol
Exact Mass382.13
IUPAC Name2-(1H-benzimidazol-2-ylmethyl)-2-(4-methoxyphenyl)indene-1,3-dione
SMILESCOc1ccc(C2(Cc3nc4ccccc4[nH]3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C24H18N2O3/c1-29-16-12-10-15(11-13-16)24(14-21-25-19-8-4-5-9-20(19)26-21)22(27)17-6-2-3-7-18(17)23(24)28/h2-13H,14H2,1H3,(H,25,26)
InChIKeyVPMMGWBOTMJHSC-UHFFFAOYSA-N
XLogP4.13
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylmethyl)-2-(4-methoxyphenyl)indene-1,3-dione?
The IUPAC name of 2-(1H-benzimidazol-2-ylmethyl)-2-(4-methoxyphenyl)indene-1,3-dione (CID 984648) is 2-(1H-benzimidazol-2-ylmethyl)-2-(4-methoxyphenyl)indene-1,3-dione.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylmethyl)-2-(4-methoxyphenyl)indene-1,3-dione?
The canonical SMILES for 2-(1H-benzimidazol-2-ylmethyl)-2-(4-methoxyphenyl)indene-1,3-dione is COc1ccc(C2(Cc3nc4ccccc4[nH]3)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylmethyl)-2-(4-methoxyphenyl)indene-1,3-dione?
The InChIKey is VPMMGWBOTMJHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O3/c1-29-16-12-10-15(11-13-16)24(14-21-25-19-8-4-5-9-20(19)26-21)22(27)17-6-2-3-7-18(17)23(24)28/h2-13H,14H2,1H3,(H,25,26).
What are the key properties of 2-(1H-benzimidazol-2-ylmethyl)-2-(4-methoxyphenyl)indene-1,3-dione?
2-(1H-benzimidazol-2-ylmethyl)-2-(4-methoxyphenyl)indene-1,3-dione has a molecular weight of 382.42 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylmethyl)-2-(4-methoxyphenyl)indene-1,3-dione is sourced from PubChem (CID 984648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).