N-[1-[(2E)-2-methoxyiminoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide

C27H23N5O3 — CID 14800365

IUPACN-[1-[(2E)-2-methoxyiminoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide
SMILESCO/N=C/CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C27H23N5O3/c1-35-28-15-16-32-23-14-8-6-12-20(23)24(18-9-3-2-4-10-18)30-25(27(32)34)31-26(33)22-17-19-11-5-7-13-21(19)29-22/h2-15,17,25,29H,16H2,1H3,(H,31,33)/b28-15+
InChIKeyVIGUYESRZLDMRG-RWPZCVJISA-N
MW465.51 g/mol
LogP3.74
Rot. Bonds6

About N-[1-[(2E)-2-methoxyiminoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide

N-[1-[(2E)-2-methoxyiminoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide (PubChem CID 14800365) has the molecular formula C27H23N5O3 and a molecular weight of 465.51 g/mol. Its IUPAC name is N-[1-[(2E)-2-methoxyiminoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(2E)-2-methoxyiminoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide
PubChem CID14800365
Molecular FormulaC27H23N5O3
Molecular Weight465.51 g/mol
Exact Mass465.18
IUPAC NameN-[1-[(2E)-2-methoxyiminoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide
SMILESCO/N=C/CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C27H23N5O3/c1-35-28-15-16-32-23-14-8-6-12-20(23)24(18-9-3-2-4-10-18)30-25(27(32)34)31-26(33)22-17-19-11-5-7-13-21(19)29-22/h2-15,17,25,29H,16H2,1H3,(H,31,33)/b28-15+
InChIKeyVIGUYESRZLDMRG-RWPZCVJISA-N
XLogP3.74
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[1-[(2E)-2-methoxyiminoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[1-[(2E)-2-methoxyiminoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide (CID 14800365) is N-[1-[(2E)-2-methoxyiminoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[1-[(2E)-2-methoxyiminoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[1-[(2E)-2-methoxyiminoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide is CO/N=C/CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of N-[1-[(2E)-2-methoxyiminoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide?
The InChIKey is VIGUYESRZLDMRG-RWPZCVJISA-N. The full InChI is InChI=1S/C27H23N5O3/c1-35-28-15-16-32-23-14-8-6-12-20(23)24(18-9-3-2-4-10-18)30-25(27(32)34)31-26(33)22-17-19-11-5-7-13-21(19)29-22/h2-15,17,25,29H,16H2,1H3,(H,31,33)/b28-15+.
What are the key properties of N-[1-[(2E)-2-methoxyiminoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide?
N-[1-[(2E)-2-methoxyiminoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide has a molecular weight of 465.51 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2E)-2-methoxyiminoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 14800365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).