5-[4-(2-amino-3-ethylphenyl)phenyl]-6-chloro-3-methylidene-1H-indol-2-one;5-methyl-2H-pyrrole

C28H26ClN3O — CID 144866724

IUPAC5-[4-(2-amino-3-ethylphenyl)phenyl]-6-chloro-3-methylidene-1H-indol-2-one;5-methyl-2H-pyrrole
SMILESC=C1C(=O)Nc2cc(Cl)c(-c3ccc(-c4cccc(CC)c4N)cc3)cc21.CC1=NCC=C1
InChIInChI=1S/C23H19ClN2O.C5H7N/c1-3-14-5-4-6-17(22(14)25)15-7-9-16(10-8-15)19-11-18-13(2)23(27)26-21(18)12-20(19)24;1-5-3-2-4-6-5/h4-12H,2-3,25H2,1H3,(H,26,27);2-3H,4H2,1H3
InChIKeyVJYKOXZYTLRUNT-UHFFFAOYSA-N
MW455.99 g/mol
LogP6.80
Rot. Bonds3

About 5-[4-(2-amino-3-ethylphenyl)phenyl]-6-chloro-3-methylidene-1H-indol-2-one;5-methyl-2H-pyrrole

5-[4-(2-amino-3-ethylphenyl)phenyl]-6-chloro-3-methylidene-1H-indol-2-one;5-methyl-2H-pyrrole (PubChem CID 144866724) has the molecular formula C28H26ClN3O and a molecular weight of 455.99 g/mol. Its IUPAC name is 5-[4-(2-amino-3-ethylphenyl)phenyl]-6-chloro-3-methylidene-1H-indol-2-one;5-methyl-2H-pyrrole.

Molecular Properties

Compound Name5-[4-(2-amino-3-ethylphenyl)phenyl]-6-chloro-3-methylidene-1H-indol-2-one;5-methyl-2H-pyrrole
PubChem CID144866724
Molecular FormulaC28H26ClN3O
Molecular Weight455.99 g/mol
Exact Mass455.18
IUPAC Name5-[4-(2-amino-3-ethylphenyl)phenyl]-6-chloro-3-methylidene-1H-indol-2-one;5-methyl-2H-pyrrole
SMILESC=C1C(=O)Nc2cc(Cl)c(-c3ccc(-c4cccc(CC)c4N)cc3)cc21.CC1=NCC=C1
InChIInChI=1S/C23H19ClN2O.C5H7N/c1-3-14-5-4-6-17(22(14)25)15-7-9-16(10-8-15)19-11-18-13(2)23(27)26-21(18)12-20(19)24;1-5-3-2-4-6-5/h4-12H,2-3,25H2,1H3,(H,26,27);2-3H,4H2,1H3
InChIKeyVJYKOXZYTLRUNT-UHFFFAOYSA-N
XLogP6.80
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.99
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-amino-3-ethylphenyl)phenyl]-6-chloro-3-methylidene-1H-indol-2-one;5-methyl-2H-pyrrole?
The IUPAC name of 5-[4-(2-amino-3-ethylphenyl)phenyl]-6-chloro-3-methylidene-1H-indol-2-one;5-methyl-2H-pyrrole (CID 144866724) is 5-[4-(2-amino-3-ethylphenyl)phenyl]-6-chloro-3-methylidene-1H-indol-2-one;5-methyl-2H-pyrrole.
What is the SMILES notation for 5-[4-(2-amino-3-ethylphenyl)phenyl]-6-chloro-3-methylidene-1H-indol-2-one;5-methyl-2H-pyrrole?
The canonical SMILES for 5-[4-(2-amino-3-ethylphenyl)phenyl]-6-chloro-3-methylidene-1H-indol-2-one;5-methyl-2H-pyrrole is C=C1C(=O)Nc2cc(Cl)c(-c3ccc(-c4cccc(CC)c4N)cc3)cc21.CC1=NCC=C1.
What is the InChIKey of 5-[4-(2-amino-3-ethylphenyl)phenyl]-6-chloro-3-methylidene-1H-indol-2-one;5-methyl-2H-pyrrole?
The InChIKey is VJYKOXZYTLRUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O.C5H7N/c1-3-14-5-4-6-17(22(14)25)15-7-9-16(10-8-15)19-11-18-13(2)23(27)26-21(18)12-20(19)24;1-5-3-2-4-6-5/h4-12H,2-3,25H2,1H3,(H,26,27);2-3H,4H2,1H3.
What are the key properties of 5-[4-(2-amino-3-ethylphenyl)phenyl]-6-chloro-3-methylidene-1H-indol-2-one;5-methyl-2H-pyrrole?
5-[4-(2-amino-3-ethylphenyl)phenyl]-6-chloro-3-methylidene-1H-indol-2-one;5-methyl-2H-pyrrole has a molecular weight of 455.99 g/mol, XLogP of 6.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-amino-3-ethylphenyl)phenyl]-6-chloro-3-methylidene-1H-indol-2-one;5-methyl-2H-pyrrole is sourced from PubChem (CID 144866724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).