4-[5-(4-methoxy-1H-indol-2-yl)-2,5-dimethylhexan-2-yl]-2-methyl-1H-benzimidazole

C25H31N3O — CID 138627516

IUPAC4-[5-(4-methoxy-1H-indol-2-yl)-2,5-dimethylhexan-2-yl]-2-methyl-1H-benzimidazole
SMILESCOc1cccc2[nH]c(C(C)(C)CCC(C)(C)c3cccc4[nH]c(C)nc34)cc12
InChIInChI=1S/C25H31N3O/c1-16-26-20-11-7-9-18(23(20)27-16)24(2,3)13-14-25(4,5)22-15-17-19(28-22)10-8-12-21(17)29-6/h7-12,15,28H,13-14H2,1-6H3,(H,26,27)
InChIKeyFGPXPXFWNZGQBC-UHFFFAOYSA-N
MW389.54 g/mol
LogP6.40
Rot. Bonds6

About 4-[5-(4-methoxy-1H-indol-2-yl)-2,5-dimethylhexan-2-yl]-2-methyl-1H-benzimidazole

4-[5-(4-methoxy-1H-indol-2-yl)-2,5-dimethylhexan-2-yl]-2-methyl-1H-benzimidazole (PubChem CID 138627516) has the molecular formula C25H31N3O and a molecular weight of 389.54 g/mol. Its IUPAC name is 4-[5-(4-methoxy-1H-indol-2-yl)-2,5-dimethylhexan-2-yl]-2-methyl-1H-benzimidazole.

Molecular Properties

Compound Name4-[5-(4-methoxy-1H-indol-2-yl)-2,5-dimethylhexan-2-yl]-2-methyl-1H-benzimidazole
PubChem CID138627516
Molecular FormulaC25H31N3O
Molecular Weight389.54 g/mol
Exact Mass389.25
IUPAC Name4-[5-(4-methoxy-1H-indol-2-yl)-2,5-dimethylhexan-2-yl]-2-methyl-1H-benzimidazole
SMILESCOc1cccc2[nH]c(C(C)(C)CCC(C)(C)c3cccc4[nH]c(C)nc34)cc12
InChIInChI=1S/C25H31N3O/c1-16-26-20-11-7-9-18(23(20)27-16)24(2,3)13-14-25(4,5)22-15-17-19(28-22)10-8-12-21(17)29-6/h7-12,15,28H,13-14H2,1-6H3,(H,26,27)
InChIKeyFGPXPXFWNZGQBC-UHFFFAOYSA-N
XLogP6.40
TPSA53.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methoxy-1H-indol-2-yl)-2,5-dimethylhexan-2-yl]-2-methyl-1H-benzimidazole?
The IUPAC name of 4-[5-(4-methoxy-1H-indol-2-yl)-2,5-dimethylhexan-2-yl]-2-methyl-1H-benzimidazole (CID 138627516) is 4-[5-(4-methoxy-1H-indol-2-yl)-2,5-dimethylhexan-2-yl]-2-methyl-1H-benzimidazole.
What is the SMILES notation for 4-[5-(4-methoxy-1H-indol-2-yl)-2,5-dimethylhexan-2-yl]-2-methyl-1H-benzimidazole?
The canonical SMILES for 4-[5-(4-methoxy-1H-indol-2-yl)-2,5-dimethylhexan-2-yl]-2-methyl-1H-benzimidazole is COc1cccc2[nH]c(C(C)(C)CCC(C)(C)c3cccc4[nH]c(C)nc34)cc12.
What is the InChIKey of 4-[5-(4-methoxy-1H-indol-2-yl)-2,5-dimethylhexan-2-yl]-2-methyl-1H-benzimidazole?
The InChIKey is FGPXPXFWNZGQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O/c1-16-26-20-11-7-9-18(23(20)27-16)24(2,3)13-14-25(4,5)22-15-17-19(28-22)10-8-12-21(17)29-6/h7-12,15,28H,13-14H2,1-6H3,(H,26,27).
What are the key properties of 4-[5-(4-methoxy-1H-indol-2-yl)-2,5-dimethylhexan-2-yl]-2-methyl-1H-benzimidazole?
4-[5-(4-methoxy-1H-indol-2-yl)-2,5-dimethylhexan-2-yl]-2-methyl-1H-benzimidazole has a molecular weight of 389.54 g/mol, XLogP of 6.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methoxy-1H-indol-2-yl)-2,5-dimethylhexan-2-yl]-2-methyl-1H-benzimidazole is sourced from PubChem (CID 138627516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).