[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-methoxy-4-pyrrol-1-ylphenyl]carbamic acid

C22H18N4O5 — CID 18548918

IUPAC[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-methoxy-4-pyrrol-1-ylphenyl]carbamic acid
SMILESCOc1cc(NC(=O)O)c(NC(=O)CC(=O)c2cccc(C#N)c2)cc1-n1cccc1
InChIInChI=1S/C22H18N4O5/c1-31-20-11-17(25-22(29)30)16(10-18(20)26-7-2-3-8-26)24-21(28)12-19(27)15-6-4-5-14(9-15)13-23/h2-11,25H,12H2,1H3,(H,24,28)(H,29,30)
InChIKeyVCCWDNIONLSXEK-UHFFFAOYSA-N
MW418.41 g/mol
LogP3.66
Rot. Bonds7

About [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-methoxy-4-pyrrol-1-ylphenyl]carbamic acid

[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-methoxy-4-pyrrol-1-ylphenyl]carbamic acid (PubChem CID 18548918) has the molecular formula C22H18N4O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-methoxy-4-pyrrol-1-ylphenyl]carbamic acid.

Molecular Properties

Compound Name[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-methoxy-4-pyrrol-1-ylphenyl]carbamic acid
PubChem CID18548918
Molecular FormulaC22H18N4O5
Molecular Weight418.41 g/mol
Exact Mass418.13
IUPAC Name[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-methoxy-4-pyrrol-1-ylphenyl]carbamic acid
SMILESCOc1cc(NC(=O)O)c(NC(=O)CC(=O)c2cccc(C#N)c2)cc1-n1cccc1
InChIInChI=1S/C22H18N4O5/c1-31-20-11-17(25-22(29)30)16(10-18(20)26-7-2-3-8-26)24-21(28)12-19(27)15-6-4-5-14(9-15)13-23/h2-11,25H,12H2,1H3,(H,24,28)(H,29,30)
InChIKeyVCCWDNIONLSXEK-UHFFFAOYSA-N
XLogP3.66
TPSA133.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-(2-methoxyethoxy)phenyl]carbamic acid
CID 22448896
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(dimethylamino)-5-methylphenyl]carbamic acid
CID 18613412
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-propan-2-ylphenyl]carbamic acid
CID 22224565
[4-benzoyl-2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid
CID 22224646
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(3-fluorophenyl)phenyl]carbamic acid
CID 22224573
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-(dimethylamino)-4-(trifluoromethyl)phenyl]carbamic acid
CID 18613257
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-[2-(2,4-difluorophenyl)ethynyl]phenyl]carbamic acid
CID 152753066
[4-(2-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methoxyphenyl]carbamic acid
CID 22448787
3-(3-cyanophenyl)-N-[3-(2,5-difluorophenyl)-4-methoxyphenyl]-3-oxopropanamide
CID 141034838
methyl 4-(3-cyanophenyl)-2,4-dioxobutanoate
CID 63990922
(5-cyano-2-methoxyphenyl)carbamic acid
CID 91205767
[2-(2-methoxyanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626277

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-methoxy-4-pyrrol-1-ylphenyl]carbamic acid?
The IUPAC name of [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-methoxy-4-pyrrol-1-ylphenyl]carbamic acid (CID 18548918) is [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-methoxy-4-pyrrol-1-ylphenyl]carbamic acid.
What is the SMILES notation for [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-methoxy-4-pyrrol-1-ylphenyl]carbamic acid?
The canonical SMILES for [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-methoxy-4-pyrrol-1-ylphenyl]carbamic acid is COc1cc(NC(=O)O)c(NC(=O)CC(=O)c2cccc(C#N)c2)cc1-n1cccc1.
What is the InChIKey of [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-methoxy-4-pyrrol-1-ylphenyl]carbamic acid?
The InChIKey is VCCWDNIONLSXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5/c1-31-20-11-17(25-22(29)30)16(10-18(20)26-7-2-3-8-26)24-21(28)12-19(27)15-6-4-5-14(9-15)13-23/h2-11,25H,12H2,1H3,(H,24,28)(H,29,30).
What are the key properties of [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-methoxy-4-pyrrol-1-ylphenyl]carbamic acid?
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-methoxy-4-pyrrol-1-ylphenyl]carbamic acid has a molecular weight of 418.41 g/mol, XLogP of 3.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-methoxy-4-pyrrol-1-ylphenyl]carbamic acid is sourced from PubChem (CID 18548918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).