1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(2-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]-(2-hydroxyphenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone

C34H35N3O4 — CID 71678527

IUPAC1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(2-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]-(2-hydroxyphenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(c2ccc(C(c3ccccc3O)c3[nH]c(C)c(C(C)=O)c3C)[nH]2)c2ccccc2O)c1C
InChIInChI=1S/C34H35N3O4/c1-17-29(21(5)38)19(3)35-33(17)31(23-11-7-9-13-27(23)40)25-15-16-26(37-25)32(24-12-8-10-14-28(24)41)34-18(2)30(22(6)39)20(4)36-34/h7-16,31-32,35-37,40-41H,1-6H3
InChIKeyVQMVXUQTYFNWJI-UHFFFAOYSA-N
MW549.67 g/mol
LogP7.08
Rot. Bonds8

About 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(2-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]-(2-hydroxyphenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone

1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(2-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]-(2-hydroxyphenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (PubChem CID 71678527) has the molecular formula C34H35N3O4 and a molecular weight of 549.67 g/mol. Its IUPAC name is 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(2-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]-(2-hydroxyphenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(2-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]-(2-hydroxyphenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
PubChem CID71678527
Molecular FormulaC34H35N3O4
Molecular Weight549.67 g/mol
Exact Mass549.26
IUPAC Name1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(2-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]-(2-hydroxyphenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(c2ccc(C(c3ccccc3O)c3[nH]c(C)c(C(C)=O)c3C)[nH]2)c2ccccc2O)c1C
InChIInChI=1S/C34H35N3O4/c1-17-29(21(5)38)19(3)35-33(17)31(23-11-7-9-13-27(23)40)25-15-16-26(37-25)32(24-12-8-10-14-28(24)41)34-18(2)30(22(6)39)20(4)36-34/h7-16,31-32,35-37,40-41H,1-6H3
InChIKeyVQMVXUQTYFNWJI-UHFFFAOYSA-N
XLogP7.08
TPSA121.97 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.67
LogP ≤ 57.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(2-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]-(2-hydroxyphenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(2-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]-(2-hydroxyphenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(2-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]-(2-hydroxyphenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (CID 71678527) is 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(2-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]-(2-hydroxyphenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(2-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]-(2-hydroxyphenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(2-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]-(2-hydroxyphenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is CC(=O)c1c(C)[nH]c(C(c2ccc(C(c3ccccc3O)c3[nH]c(C)c(C(C)=O)c3C)[nH]2)c2ccccc2O)c1C.
What is the InChIKey of 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(2-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]-(2-hydroxyphenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is VQMVXUQTYFNWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O4/c1-17-29(21(5)38)19(3)35-33(17)31(23-11-7-9-13-27(23)40)25-15-16-26(37-25)32(24-12-8-10-14-28(24)41)34-18(2)30(22(6)39)20(4)36-34/h7-16,31-32,35-37,40-41H,1-6H3.
What are the key properties of 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(2-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]-(2-hydroxyphenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(2-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]-(2-hydroxyphenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 549.67 g/mol, XLogP of 7.08, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(2-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]-(2-hydroxyphenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 71678527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).