[2-amino-5-benzoyl-4-(3,4-dimethoxyphenyl)-1H-pyrrol-3-yl]-phenylmethanone

C26H22N2O4 — CID 53301720

IUPAC[2-amino-5-benzoyl-4-(3,4-dimethoxyphenyl)-1H-pyrrol-3-yl]-phenylmethanone
SMILESCOc1ccc(-c2c(C(=O)c3ccccc3)[nH]c(N)c2C(=O)c2ccccc2)cc1OC
InChIInChI=1S/C26H22N2O4/c1-31-19-14-13-18(15-20(19)32-2)21-22(24(29)16-9-5-3-6-10-16)26(27)28-23(21)25(30)17-11-7-4-8-12-17/h3-15,28H,27H2,1-2H3
InChIKeyISXGKSMNNHTULE-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.74
Rot. Bonds7

About [2-amino-5-benzoyl-4-(3,4-dimethoxyphenyl)-1H-pyrrol-3-yl]-phenylmethanone

[2-amino-5-benzoyl-4-(3,4-dimethoxyphenyl)-1H-pyrrol-3-yl]-phenylmethanone (PubChem CID 53301720) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is [2-amino-5-benzoyl-4-(3,4-dimethoxyphenyl)-1H-pyrrol-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[2-amino-5-benzoyl-4-(3,4-dimethoxyphenyl)-1H-pyrrol-3-yl]-phenylmethanone
PubChem CID53301720
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Name[2-amino-5-benzoyl-4-(3,4-dimethoxyphenyl)-1H-pyrrol-3-yl]-phenylmethanone
SMILESCOc1ccc(-c2c(C(=O)c3ccccc3)[nH]c(N)c2C(=O)c2ccccc2)cc1OC
InChIInChI=1S/C26H22N2O4/c1-31-19-14-13-18(15-20(19)32-2)21-22(24(29)16-9-5-3-6-10-16)26(27)28-23(21)25(30)17-11-7-4-8-12-17/h3-15,28H,27H2,1-2H3
InChIKeyISXGKSMNNHTULE-UHFFFAOYSA-N
XLogP4.74
TPSA94.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-(3,4-dimethoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]-5-(4-methoxybenzoyl)-1H-pyrrole-3-carboxamide
CID 53299935
[4-(3,4-dimethoxyphenyl)-1H-pyrrol-3-yl]-phenylmethanone
CID 90646188
[5-amino-3-(3-bromophenyl)-4-(2-methyl-1H-indole-3-carbonyl)-1H-pyrrol-2-yl]-phenylmethanone
CID 70698470
2-amino-4-[4-(2-chlorobenzoyl)oxy-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406640
4-(3,4-dimethoxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylic acid
CID 3434675
5,6-dimethoxy-3-phenyl-1H-indole-2-carboxamide
CID 11522202
2-amino-4-[3-(2-methoxyphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405873
2-amino-4-(4-iodo-3-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407868
3-[3-(3,4-dimethoxyphenyl)phenyl]-3-oxopropanoic acid
CID 170887228
4-(3,4-dimethoxyphenyl)benzamide
CID 152593806
(3-fluoro-4-methoxyphenyl)-(4-phenylphenyl)methanone
CID 146005301
3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]benzoic acid
CID 141357527

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-benzoyl-4-(3,4-dimethoxyphenyl)-1H-pyrrol-3-yl]-phenylmethanone?
The IUPAC name of [2-amino-5-benzoyl-4-(3,4-dimethoxyphenyl)-1H-pyrrol-3-yl]-phenylmethanone (CID 53301720) is [2-amino-5-benzoyl-4-(3,4-dimethoxyphenyl)-1H-pyrrol-3-yl]-phenylmethanone.
What is the SMILES notation for [2-amino-5-benzoyl-4-(3,4-dimethoxyphenyl)-1H-pyrrol-3-yl]-phenylmethanone?
The canonical SMILES for [2-amino-5-benzoyl-4-(3,4-dimethoxyphenyl)-1H-pyrrol-3-yl]-phenylmethanone is COc1ccc(-c2c(C(=O)c3ccccc3)[nH]c(N)c2C(=O)c2ccccc2)cc1OC.
What is the InChIKey of [2-amino-5-benzoyl-4-(3,4-dimethoxyphenyl)-1H-pyrrol-3-yl]-phenylmethanone?
The InChIKey is ISXGKSMNNHTULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4/c1-31-19-14-13-18(15-20(19)32-2)21-22(24(29)16-9-5-3-6-10-16)26(27)28-23(21)25(30)17-11-7-4-8-12-17/h3-15,28H,27H2,1-2H3.
What are the key properties of [2-amino-5-benzoyl-4-(3,4-dimethoxyphenyl)-1H-pyrrol-3-yl]-phenylmethanone?
[2-amino-5-benzoyl-4-(3,4-dimethoxyphenyl)-1H-pyrrol-3-yl]-phenylmethanone has a molecular weight of 426.47 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-benzoyl-4-(3,4-dimethoxyphenyl)-1H-pyrrol-3-yl]-phenylmethanone is sourced from PubChem (CID 53301720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).