1-(2-benzylbenzimidazol-1-yl)-3-(7-chloro-2,3-dimethylindol-1-yl)propan-2-ol

C27H26ClN3O — CID 17028369

IUPAC1-(2-benzylbenzimidazol-1-yl)-3-(7-chloro-2,3-dimethylindol-1-yl)propan-2-ol
SMILESCc1c(C)n(CC(O)Cn2c(Cc3ccccc3)nc3ccccc32)c2c(Cl)cccc12
InChIInChI=1S/C27H26ClN3O/c1-18-19(2)30(27-22(18)11-8-12-23(27)28)16-21(32)17-31-25-14-7-6-13-24(25)29-26(31)15-20-9-4-3-5-10-20/h3-14,21,32H,15-17H2,1-2H3
InChIKeyLKVFBHVBXPKFGI-UHFFFAOYSA-N
MW443.98 g/mol
LogP5.91
Rot. Bonds6

About 1-(2-benzylbenzimidazol-1-yl)-3-(7-chloro-2,3-dimethylindol-1-yl)propan-2-ol

1-(2-benzylbenzimidazol-1-yl)-3-(7-chloro-2,3-dimethylindol-1-yl)propan-2-ol (PubChem CID 17028369) has the molecular formula C27H26ClN3O and a molecular weight of 443.98 g/mol. Its IUPAC name is 1-(2-benzylbenzimidazol-1-yl)-3-(7-chloro-2,3-dimethylindol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(2-benzylbenzimidazol-1-yl)-3-(7-chloro-2,3-dimethylindol-1-yl)propan-2-ol
PubChem CID17028369
Molecular FormulaC27H26ClN3O
Molecular Weight443.98 g/mol
Exact Mass443.18
IUPAC Name1-(2-benzylbenzimidazol-1-yl)-3-(7-chloro-2,3-dimethylindol-1-yl)propan-2-ol
SMILESCc1c(C)n(CC(O)Cn2c(Cc3ccccc3)nc3ccccc32)c2c(Cl)cccc12
InChIInChI=1S/C27H26ClN3O/c1-18-19(2)30(27-22(18)11-8-12-23(27)28)16-21(32)17-31-25-14-7-6-13-24(25)29-26(31)15-20-9-4-3-5-10-20/h3-14,21,32H,15-17H2,1-2H3
InChIKeyLKVFBHVBXPKFGI-UHFFFAOYSA-N
XLogP5.91
TPSA42.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.98
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylbenzimidazol-1-yl)-3-(7-chloro-2,3-dimethylindol-1-yl)propan-2-ol?
The IUPAC name of 1-(2-benzylbenzimidazol-1-yl)-3-(7-chloro-2,3-dimethylindol-1-yl)propan-2-ol (CID 17028369) is 1-(2-benzylbenzimidazol-1-yl)-3-(7-chloro-2,3-dimethylindol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(2-benzylbenzimidazol-1-yl)-3-(7-chloro-2,3-dimethylindol-1-yl)propan-2-ol?
The canonical SMILES for 1-(2-benzylbenzimidazol-1-yl)-3-(7-chloro-2,3-dimethylindol-1-yl)propan-2-ol is Cc1c(C)n(CC(O)Cn2c(Cc3ccccc3)nc3ccccc32)c2c(Cl)cccc12.
What is the InChIKey of 1-(2-benzylbenzimidazol-1-yl)-3-(7-chloro-2,3-dimethylindol-1-yl)propan-2-ol?
The InChIKey is LKVFBHVBXPKFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O/c1-18-19(2)30(27-22(18)11-8-12-23(27)28)16-21(32)17-31-25-14-7-6-13-24(25)29-26(31)15-20-9-4-3-5-10-20/h3-14,21,32H,15-17H2,1-2H3.
What are the key properties of 1-(2-benzylbenzimidazol-1-yl)-3-(7-chloro-2,3-dimethylindol-1-yl)propan-2-ol?
1-(2-benzylbenzimidazol-1-yl)-3-(7-chloro-2,3-dimethylindol-1-yl)propan-2-ol has a molecular weight of 443.98 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylbenzimidazol-1-yl)-3-(7-chloro-2,3-dimethylindol-1-yl)propan-2-ol is sourced from PubChem (CID 17028369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).