N-[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]-1H-indole-2-carboxamide

C35H31N5O4 — CID 10507561

IUPACN-[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]-1H-indole-2-carboxamide
SMILESCC(C)N(C(=O)CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIInChI=1S/C35H31N5O4/c1-23(2)39(25-14-5-3-6-15-25)31(41)22-38-29-19-11-12-20-30(29)40(26-16-7-4-8-17-26)35(44)32(34(38)43)37-33(42)28-21-24-13-9-10-18-27(24)36-28/h3-21,23,32,36H,22H2,1-2H3,(H,37,42)
InChIKeyIAYFRXOMWAZQGV-UHFFFAOYSA-N
MW585.66 g/mol
LogP5.42
Rot. Bonds7

About N-[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]-1H-indole-2-carboxamide

N-[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]-1H-indole-2-carboxamide (PubChem CID 10507561) has the molecular formula C35H31N5O4 and a molecular weight of 585.66 g/mol. Its IUPAC name is N-[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]-1H-indole-2-carboxamide
PubChem CID10507561
Molecular FormulaC35H31N5O4
Molecular Weight585.66 g/mol
Exact Mass585.24
IUPAC NameN-[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]-1H-indole-2-carboxamide
SMILESCC(C)N(C(=O)CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIInChI=1S/C35H31N5O4/c1-23(2)39(25-14-5-3-6-15-25)31(41)22-38-29-19-11-12-20-30(29)40(26-16-7-4-8-17-26)35(44)32(34(38)43)37-33(42)28-21-24-13-9-10-18-27(24)36-28/h3-21,23,32,36H,22H2,1-2H3,(H,37,42)
InChIKeyIAYFRXOMWAZQGV-UHFFFAOYSA-N
XLogP5.42
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.66
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]-1H-indole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]-1H-indole-2-carboxamide (CID 10507561) is N-[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]-1H-indole-2-carboxamide is CC(C)N(C(=O)CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1.
What is the InChIKey of N-[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]-1H-indole-2-carboxamide?
The InChIKey is IAYFRXOMWAZQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N5O4/c1-23(2)39(25-14-5-3-6-15-25)31(41)22-38-29-19-11-12-20-30(29)40(26-16-7-4-8-17-26)35(44)32(34(38)43)37-33(42)28-21-24-13-9-10-18-27(24)36-28/h3-21,23,32,36H,22H2,1-2H3,(H,37,42).
What are the key properties of N-[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]-1H-indole-2-carboxamide?
N-[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]-1H-indole-2-carboxamide has a molecular weight of 585.66 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 10507561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).