N-[(E)-(5-cyano-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide

C23H15N5O3 — CID 136504149

IUPACN-[(E)-(5-cyano-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide
SMILESCc1ccc2oc(=O)c3ccc(C(=O)N/N=C/c4c[nH]c5ccc(C#N)cc45)cc3n12
InChIInChI=1S/C23H15N5O3/c1-13-2-7-21-28(13)20-9-15(4-5-17(20)23(30)31-21)22(29)27-26-12-16-11-25-19-6-3-14(10-24)8-18(16)19/h2-9,11-12,25H,1H3,(H,27,29)/b26-12+
InChIKeyCKFUYWKSYCLCAL-RPPGKUMJSA-N
MW409.41 g/mol
LogP3.47
Rot. Bonds3

About N-[(E)-(5-cyano-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide

N-[(E)-(5-cyano-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide (PubChem CID 136504149) has the molecular formula C23H15N5O3 and a molecular weight of 409.41 g/mol. Its IUPAC name is N-[(E)-(5-cyano-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide.

Molecular Properties

Compound NameN-[(E)-(5-cyano-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide
PubChem CID136504149
Molecular FormulaC23H15N5O3
Molecular Weight409.41 g/mol
Exact Mass409.12
IUPAC NameN-[(E)-(5-cyano-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide
SMILESCc1ccc2oc(=O)c3ccc(C(=O)N/N=C/c4c[nH]c5ccc(C#N)cc45)cc3n12
InChIInChI=1S/C23H15N5O3/c1-13-2-7-21-28(13)20-9-15(4-5-17(20)23(30)31-21)22(29)27-26-12-16-11-25-19-6-3-14(10-24)8-18(16)19/h2-9,11-12,25H,1H3,(H,27,29)/b26-12+
InChIKeyCKFUYWKSYCLCAL-RPPGKUMJSA-N
XLogP3.47
TPSA115.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-cyano-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide?
The IUPAC name of N-[(E)-(5-cyano-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide (CID 136504149) is N-[(E)-(5-cyano-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide.
What is the SMILES notation for N-[(E)-(5-cyano-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide?
The canonical SMILES for N-[(E)-(5-cyano-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide is Cc1ccc2oc(=O)c3ccc(C(=O)N/N=C/c4c[nH]c5ccc(C#N)cc45)cc3n12.
What is the InChIKey of N-[(E)-(5-cyano-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide?
The InChIKey is CKFUYWKSYCLCAL-RPPGKUMJSA-N. The full InChI is InChI=1S/C23H15N5O3/c1-13-2-7-21-28(13)20-9-15(4-5-17(20)23(30)31-21)22(29)27-26-12-16-11-25-19-6-3-14(10-24)8-18(16)19/h2-9,11-12,25H,1H3,(H,27,29)/b26-12+.
What are the key properties of N-[(E)-(5-cyano-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide?
N-[(E)-(5-cyano-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide has a molecular weight of 409.41 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-cyano-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide is sourced from PubChem (CID 136504149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).