2-[(2S)-1-(1H-benzimidazol-2-yl)-3-(2-methoxyphenyl)propan-2-yl]-1H-benzimidazole

C24H22N4O — CID 1099876

IUPAC2-[(2S)-1-(1H-benzimidazol-2-yl)-3-(2-methoxyphenyl)propan-2-yl]-1H-benzimidazole
SMILESCOc1ccccc1C[C@@H](Cc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1
InChIInChI=1S/C24H22N4O/c1-29-22-13-7-2-8-16(22)14-17(24-27-20-11-5-6-12-21(20)28-24)15-23-25-18-9-3-4-10-19(18)26-23/h2-13,17H,14-15H2,1H3,(H,25,26)(H,27,28)/t17-/m0/s1
InChIKeyFQFJIJMMCVBRBL-KRWDZBQOSA-N
MW382.47 g/mol
LogP5.02
Rot. Bonds6

About 2-[(2S)-1-(1H-benzimidazol-2-yl)-3-(2-methoxyphenyl)propan-2-yl]-1H-benzimidazole

2-[(2S)-1-(1H-benzimidazol-2-yl)-3-(2-methoxyphenyl)propan-2-yl]-1H-benzimidazole (PubChem CID 1099876) has the molecular formula C24H22N4O and a molecular weight of 382.47 g/mol. Its IUPAC name is 2-[(2S)-1-(1H-benzimidazol-2-yl)-3-(2-methoxyphenyl)propan-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(2S)-1-(1H-benzimidazol-2-yl)-3-(2-methoxyphenyl)propan-2-yl]-1H-benzimidazole
PubChem CID1099876
Molecular FormulaC24H22N4O
Molecular Weight382.47 g/mol
Exact Mass382.18
IUPAC Name2-[(2S)-1-(1H-benzimidazol-2-yl)-3-(2-methoxyphenyl)propan-2-yl]-1H-benzimidazole
SMILESCOc1ccccc1C[C@@H](Cc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1
InChIInChI=1S/C24H22N4O/c1-29-22-13-7-2-8-16(22)14-17(24-27-20-11-5-6-12-21(20)28-24)15-23-25-18-9-3-4-10-19(18)26-23/h2-13,17H,14-15H2,1H3,(H,25,26)(H,27,28)/t17-/m0/s1
InChIKeyFQFJIJMMCVBRBL-KRWDZBQOSA-N
XLogP5.02
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.47
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(1H-benzimidazol-2-yl)-3-(2-methoxyphenyl)propan-2-yl]-1H-benzimidazole?
The IUPAC name of 2-[(2S)-1-(1H-benzimidazol-2-yl)-3-(2-methoxyphenyl)propan-2-yl]-1H-benzimidazole (CID 1099876) is 2-[(2S)-1-(1H-benzimidazol-2-yl)-3-(2-methoxyphenyl)propan-2-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[(2S)-1-(1H-benzimidazol-2-yl)-3-(2-methoxyphenyl)propan-2-yl]-1H-benzimidazole?
The canonical SMILES for 2-[(2S)-1-(1H-benzimidazol-2-yl)-3-(2-methoxyphenyl)propan-2-yl]-1H-benzimidazole is COc1ccccc1C[C@@H](Cc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[(2S)-1-(1H-benzimidazol-2-yl)-3-(2-methoxyphenyl)propan-2-yl]-1H-benzimidazole?
The InChIKey is FQFJIJMMCVBRBL-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H22N4O/c1-29-22-13-7-2-8-16(22)14-17(24-27-20-11-5-6-12-21(20)28-24)15-23-25-18-9-3-4-10-19(18)26-23/h2-13,17H,14-15H2,1H3,(H,25,26)(H,27,28)/t17-/m0/s1.
What are the key properties of 2-[(2S)-1-(1H-benzimidazol-2-yl)-3-(2-methoxyphenyl)propan-2-yl]-1H-benzimidazole?
2-[(2S)-1-(1H-benzimidazol-2-yl)-3-(2-methoxyphenyl)propan-2-yl]-1H-benzimidazole has a molecular weight of 382.47 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(1H-benzimidazol-2-yl)-3-(2-methoxyphenyl)propan-2-yl]-1H-benzimidazole is sourced from PubChem (CID 1099876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).