5-[2-(ethylamino)ethyl]-2-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one

C23H28N4O3 — CID 70917183

IUPAC5-[2-(ethylamino)ethyl]-2-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one
SMILESCCNCCN1CCCc2[nH]c(/C=C3\C(=O)Nc4cc(OC)ccc43)c(C)c2C1=O
InChIInChI=1S/C23H28N4O3/c1-4-24-9-11-27-10-5-6-18-21(23(27)29)14(2)19(25-18)13-17-16-8-7-15(30-3)12-20(16)26-22(17)28/h7-8,12-13,24-25H,4-6,9-11H2,1-3H3,(H,26,28)/b17-13-
InChIKeyDYOLQVPXBNYDPA-LGMDPLHJSA-N
MW408.50 g/mol
LogP2.82
Rot. Bonds6

About 5-[2-(ethylamino)ethyl]-2-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one

5-[2-(ethylamino)ethyl]-2-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one (PubChem CID 70917183) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 5-[2-(ethylamino)ethyl]-2-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one.

Molecular Properties

Compound Name5-[2-(ethylamino)ethyl]-2-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one
PubChem CID70917183
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name5-[2-(ethylamino)ethyl]-2-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one
SMILESCCNCCN1CCCc2[nH]c(/C=C3\C(=O)Nc4cc(OC)ccc43)c(C)c2C1=O
InChIInChI=1S/C23H28N4O3/c1-4-24-9-11-27-10-5-6-18-21(23(27)29)14(2)19(25-18)13-17-16-8-7-15(30-3)12-20(16)26-22(17)28/h7-8,12-13,24-25H,4-6,9-11H2,1-3H3,(H,26,28)/b17-13-
InChIKeyDYOLQVPXBNYDPA-LGMDPLHJSA-N
XLogP2.82
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-(ethylamino)ethyl]-2-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one?
The IUPAC name of 5-[2-(ethylamino)ethyl]-2-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one (CID 70917183) is 5-[2-(ethylamino)ethyl]-2-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one.
What is the SMILES notation for 5-[2-(ethylamino)ethyl]-2-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one?
The canonical SMILES for 5-[2-(ethylamino)ethyl]-2-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one is CCNCCN1CCCc2[nH]c(/C=C3\C(=O)Nc4cc(OC)ccc43)c(C)c2C1=O.
What is the InChIKey of 5-[2-(ethylamino)ethyl]-2-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one?
The InChIKey is DYOLQVPXBNYDPA-LGMDPLHJSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-4-24-9-11-27-10-5-6-18-21(23(27)29)14(2)19(25-18)13-17-16-8-7-15(30-3)12-20(16)26-22(17)28/h7-8,12-13,24-25H,4-6,9-11H2,1-3H3,(H,26,28)/b17-13-.
What are the key properties of 5-[2-(ethylamino)ethyl]-2-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one?
5-[2-(ethylamino)ethyl]-2-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one has a molecular weight of 408.50 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(ethylamino)ethyl]-2-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one is sourced from PubChem (CID 70917183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).