[1-(3H-benzimidazol-5-yl)-2-(3,4-dichlorophenyl)-4,5-dihydroxypyrrol-3-yl]-cyclohexylmethanone

C24H21Cl2N3O3 — CID 91378871

IUPAC[1-(3H-benzimidazol-5-yl)-2-(3,4-dichlorophenyl)-4,5-dihydroxypyrrol-3-yl]-cyclohexylmethanone
SMILESO=C(c1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1ccc(Cl)c(Cl)c1)C1CCCCC1
InChIInChI=1S/C24H21Cl2N3O3/c25-16-8-6-14(10-17(16)26)21-20(22(30)13-4-2-1-3-5-13)23(31)24(32)29(21)15-7-9-18-19(11-15)28-12-27-18/h6-13,31-32H,1-5H2,(H,27,28)
InChIKeyNGHXVUCXCGXCCU-UHFFFAOYSA-N
MW470.36 g/mol
LogP6.50
Rot. Bonds4

About [1-(3H-benzimidazol-5-yl)-2-(3,4-dichlorophenyl)-4,5-dihydroxypyrrol-3-yl]-cyclohexylmethanone

[1-(3H-benzimidazol-5-yl)-2-(3,4-dichlorophenyl)-4,5-dihydroxypyrrol-3-yl]-cyclohexylmethanone (PubChem CID 91378871) has the molecular formula C24H21Cl2N3O3 and a molecular weight of 470.36 g/mol. Its IUPAC name is [1-(3H-benzimidazol-5-yl)-2-(3,4-dichlorophenyl)-4,5-dihydroxypyrrol-3-yl]-cyclohexylmethanone.

Molecular Properties

Compound Name[1-(3H-benzimidazol-5-yl)-2-(3,4-dichlorophenyl)-4,5-dihydroxypyrrol-3-yl]-cyclohexylmethanone
PubChem CID91378871
Molecular FormulaC24H21Cl2N3O3
Molecular Weight470.36 g/mol
Exact Mass469.10
IUPAC Name[1-(3H-benzimidazol-5-yl)-2-(3,4-dichlorophenyl)-4,5-dihydroxypyrrol-3-yl]-cyclohexylmethanone
SMILESO=C(c1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1ccc(Cl)c(Cl)c1)C1CCCCC1
InChIInChI=1S/C24H21Cl2N3O3/c25-16-8-6-14(10-17(16)26)21-20(22(30)13-4-2-1-3-5-13)23(31)24(32)29(21)15-7-9-18-19(11-15)28-12-27-18/h6-13,31-32H,1-5H2,(H,27,28)
InChIKeyNGHXVUCXCGXCCU-UHFFFAOYSA-N
XLogP6.50
TPSA91.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.36
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(3H-benzimidazol-5-yl)-2-(3,4-dichlorophenyl)-4,5-dihydroxypyrrol-3-yl]-cyclohexylmethanone?
The IUPAC name of [1-(3H-benzimidazol-5-yl)-2-(3,4-dichlorophenyl)-4,5-dihydroxypyrrol-3-yl]-cyclohexylmethanone (CID 91378871) is [1-(3H-benzimidazol-5-yl)-2-(3,4-dichlorophenyl)-4,5-dihydroxypyrrol-3-yl]-cyclohexylmethanone.
What is the SMILES notation for [1-(3H-benzimidazol-5-yl)-2-(3,4-dichlorophenyl)-4,5-dihydroxypyrrol-3-yl]-cyclohexylmethanone?
The canonical SMILES for [1-(3H-benzimidazol-5-yl)-2-(3,4-dichlorophenyl)-4,5-dihydroxypyrrol-3-yl]-cyclohexylmethanone is O=C(c1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1ccc(Cl)c(Cl)c1)C1CCCCC1.
What is the InChIKey of [1-(3H-benzimidazol-5-yl)-2-(3,4-dichlorophenyl)-4,5-dihydroxypyrrol-3-yl]-cyclohexylmethanone?
The InChIKey is NGHXVUCXCGXCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3O3/c25-16-8-6-14(10-17(16)26)21-20(22(30)13-4-2-1-3-5-13)23(31)24(32)29(21)15-7-9-18-19(11-15)28-12-27-18/h6-13,31-32H,1-5H2,(H,27,28).
What are the key properties of [1-(3H-benzimidazol-5-yl)-2-(3,4-dichlorophenyl)-4,5-dihydroxypyrrol-3-yl]-cyclohexylmethanone?
[1-(3H-benzimidazol-5-yl)-2-(3,4-dichlorophenyl)-4,5-dihydroxypyrrol-3-yl]-cyclohexylmethanone has a molecular weight of 470.36 g/mol, XLogP of 6.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3H-benzimidazol-5-yl)-2-(3,4-dichlorophenyl)-4,5-dihydroxypyrrol-3-yl]-cyclohexylmethanone is sourced from PubChem (CID 91378871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).