1-ethyl-6-(4-fluorophenyl)-10-(3-formylphenyl)-N,4-dimethyloxonino[4,3-b]pyrrole-7-carboxamide

C28H25FN2O3 — CID 135267585

IUPAC1-ethyl-6-(4-fluorophenyl)-10-(3-formylphenyl)-N,4-dimethyloxonino[4,3-b]pyrrole-7-carboxamide
SMILESCCn1ccc2c(C)oc(-c3ccc(F)cc3)c(C(=O)NC)ccc(-c3cccc(C=O)c3)c21
InChIInChI=1S/C28H25FN2O3/c1-4-31-15-14-23-18(2)34-27(20-8-10-22(29)11-9-20)25(28(33)30-3)13-12-24(26(23)31)21-7-5-6-19(16-21)17-32/h5-17H,4H2,1-3H3,(H,30,33)/b13-12-,23-18-,26-24-,27-25+
InChIKeyXHWUCEASPYLAIG-DRGSDPTFSA-N
MW456.52 g/mol
LogP6.33
Rot. Bonds5

About 1-ethyl-6-(4-fluorophenyl)-10-(3-formylphenyl)-N,4-dimethyloxonino[4,3-b]pyrrole-7-carboxamide

1-ethyl-6-(4-fluorophenyl)-10-(3-formylphenyl)-N,4-dimethyloxonino[4,3-b]pyrrole-7-carboxamide (PubChem CID 135267585) has the molecular formula C28H25FN2O3 and a molecular weight of 456.52 g/mol. Its IUPAC name is 1-ethyl-6-(4-fluorophenyl)-10-(3-formylphenyl)-N,4-dimethyloxonino[4,3-b]pyrrole-7-carboxamide.

Molecular Properties

Compound Name1-ethyl-6-(4-fluorophenyl)-10-(3-formylphenyl)-N,4-dimethyloxonino[4,3-b]pyrrole-7-carboxamide
PubChem CID135267585
Molecular FormulaC28H25FN2O3
Molecular Weight456.52 g/mol
Exact Mass456.18
IUPAC Name1-ethyl-6-(4-fluorophenyl)-10-(3-formylphenyl)-N,4-dimethyloxonino[4,3-b]pyrrole-7-carboxamide
SMILESCCn1ccc2c(C)oc(-c3ccc(F)cc3)c(C(=O)NC)ccc(-c3cccc(C=O)c3)c21
InChIInChI=1S/C28H25FN2O3/c1-4-31-15-14-23-18(2)34-27(20-8-10-22(29)11-9-20)25(28(33)30-3)13-12-24(26(23)31)21-7-5-6-19(16-21)17-32/h5-17H,4H2,1-3H3,(H,30,33)/b13-12-,23-18-,26-24-,27-25+
InChIKeyXHWUCEASPYLAIG-DRGSDPTFSA-N
XLogP6.33
TPSA64.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide;methanol
CID 144727279
6-(diethylamino)-2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 145142070
2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methylpyrazolo[1,5-a]pyridine-3-carboxamide
CID 88906215
6-(4-fluorophenyl)-10-[3-[(2,3,3,4,4,4-hexafluoro-2-methylbutyl)carbamoyl]-4-methoxyphenyl]-N,4-dimethyl-1H-oxonino[4,3-b]pyrrole-7-carboxamide
CID 135267624
2-(4-fluorophenyl)-5-(3-formylphenyl)-6-(3-hydroxypropyl)-1-benzofuran-3-carbaldehyde;methanol;N-methylmethanamine;toluene
CID 144727232
4-fluoro-2-(4-fluorophenyl)-5-(5-formyl-2-methylphenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 88915641
2-(4-fluorophenyl)-N-methylfuran-3-carboxamide
CID 71205421
5-[3-[2,2-dimethylpropyl(ethyl)carbamoyl]phenyl]-6-ethyl-2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-N-methylfuro[2,3-e]indole-3-carboxamide
CID 135267636
ethyl 2-fluoro-3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate
CID 59275762
2-(4-fluorophenyl)-5-(3-formyl-4-propylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide
CID 118684726
5-[3-[4-(4-chlorophenyl)-4-methylpentanoyl]phenyl]-6-ethyl-2-(4-fluorophenyl)-N-methylfuro[2,3-e]indole-3-carboxamide;5-[3-[4-(4-chlorophenyl)-4-methylpentanoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6H-furo[2,3-e]indole-3-carboxamide;5-[3-[[2-(4-chlorophenyl)-2-methylpropyl]-ethylcarbamoyl]phenyl]-6-ethyl-2-(4-fluorophenyl)-N-methylfuro[2,3-e]indole-3-carboxamide;methane
CID 158834437
6-(ethylamino)-5-[3-[[[(2S)-2-fluoro-3-hydroxypropyl]amino]-hydroxymethyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 134220719

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-(4-fluorophenyl)-10-(3-formylphenyl)-N,4-dimethyloxonino[4,3-b]pyrrole-7-carboxamide?
The IUPAC name of 1-ethyl-6-(4-fluorophenyl)-10-(3-formylphenyl)-N,4-dimethyloxonino[4,3-b]pyrrole-7-carboxamide (CID 135267585) is 1-ethyl-6-(4-fluorophenyl)-10-(3-formylphenyl)-N,4-dimethyloxonino[4,3-b]pyrrole-7-carboxamide.
What is the SMILES notation for 1-ethyl-6-(4-fluorophenyl)-10-(3-formylphenyl)-N,4-dimethyloxonino[4,3-b]pyrrole-7-carboxamide?
The canonical SMILES for 1-ethyl-6-(4-fluorophenyl)-10-(3-formylphenyl)-N,4-dimethyloxonino[4,3-b]pyrrole-7-carboxamide is CCn1ccc2c(C)oc(-c3ccc(F)cc3)c(C(=O)NC)ccc(-c3cccc(C=O)c3)c21.
What is the InChIKey of 1-ethyl-6-(4-fluorophenyl)-10-(3-formylphenyl)-N,4-dimethyloxonino[4,3-b]pyrrole-7-carboxamide?
The InChIKey is XHWUCEASPYLAIG-DRGSDPTFSA-N. The full InChI is InChI=1S/C28H25FN2O3/c1-4-31-15-14-23-18(2)34-27(20-8-10-22(29)11-9-20)25(28(33)30-3)13-12-24(26(23)31)21-7-5-6-19(16-21)17-32/h5-17H,4H2,1-3H3,(H,30,33)/b13-12-,23-18-,26-24-,27-25+.
What are the key properties of 1-ethyl-6-(4-fluorophenyl)-10-(3-formylphenyl)-N,4-dimethyloxonino[4,3-b]pyrrole-7-carboxamide?
1-ethyl-6-(4-fluorophenyl)-10-(3-formylphenyl)-N,4-dimethyloxonino[4,3-b]pyrrole-7-carboxamide has a molecular weight of 456.52 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-(4-fluorophenyl)-10-(3-formylphenyl)-N,4-dimethyloxonino[4,3-b]pyrrole-7-carboxamide is sourced from PubChem (CID 135267585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).