methyl (Z)-4-[3-(1H-indole-2-carbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]but-2-enoate

C29H24N4O4 — CID 67781030

IUPACmethyl (Z)-4-[3-(1H-indole-2-carbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]but-2-enoate
SMILESCOC(=O)/C=C\CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C29H24N4O4/c1-37-25(34)16-9-17-33-24-15-8-6-13-21(24)26(19-10-3-2-4-11-19)31-27(29(33)36)32-28(35)23-18-20-12-5-7-14-22(20)30-23/h2-16,18,27,30H,17H2,1H3,(H,32,35)/b16-9-
InChIKeyOPVKRKNTYFETEU-SXGWCWSVSA-N
MW492.54 g/mol
LogP3.84
Rot. Bonds6

About methyl (Z)-4-[3-(1H-indole-2-carbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]but-2-enoate

methyl (Z)-4-[3-(1H-indole-2-carbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]but-2-enoate (PubChem CID 67781030) has the molecular formula C29H24N4O4 and a molecular weight of 492.54 g/mol. Its IUPAC name is methyl (Z)-4-[3-(1H-indole-2-carbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[3-(1H-indole-2-carbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]but-2-enoate
PubChem CID67781030
Molecular FormulaC29H24N4O4
Molecular Weight492.54 g/mol
Exact Mass492.18
IUPAC Namemethyl (Z)-4-[3-(1H-indole-2-carbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]but-2-enoate
SMILESCOC(=O)/C=C\CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C29H24N4O4/c1-37-25(34)16-9-17-33-24-15-8-6-13-21(24)26(19-10-3-2-4-11-19)31-27(29(33)36)32-28(35)23-18-20-12-5-7-14-22(20)30-23/h2-16,18,27,30H,17H2,1H3,(H,32,35)/b16-9-
InChIKeyOPVKRKNTYFETEU-SXGWCWSVSA-N
XLogP3.84
TPSA103.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (Z)-4-[3-(1H-indole-2-carbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]but-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

N-[1-[(2E)-2-methoxyiminoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide
CID 14800365
N-[1-(2-methoxyiminoethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide
CID 54393450
N-[(3S)-2-oxo-5-phenyl-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide
CID 22848790
N-[(3S)-1-(furan-2-ylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide
CID 67781132
N-[(3S)-2-oxo-1-[(3-oxo-1,2-oxazol-5-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide
CID 67780704
5-methoxy-N-[1-(2-methoxyethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide
CID 14800324
N-[2-oxo-5-phenyl-1-(2-pyridin-4-ylsulfanylethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide
CID 14800332
5-hydroxy-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1H-indole-2-carboxamide
CID 19018663
N-(7-fluoro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1H-indole-2-carboxamide
CID 57339631
5-chloro-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1H-indole-2-carboxamide
CID 70002816
N-[2-oxo-1-(2-oxoethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]naphthalene-2-carboxamide
CID 57403161
N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-1H-indole-2-carboxamide
CID 10342086

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[3-(1H-indole-2-carbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]but-2-enoate?
The IUPAC name of methyl (Z)-4-[3-(1H-indole-2-carbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]but-2-enoate (CID 67781030) is methyl (Z)-4-[3-(1H-indole-2-carbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]but-2-enoate.
What is the SMILES notation for methyl (Z)-4-[3-(1H-indole-2-carbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]but-2-enoate?
The canonical SMILES for methyl (Z)-4-[3-(1H-indole-2-carbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]but-2-enoate is COC(=O)/C=C\CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of methyl (Z)-4-[3-(1H-indole-2-carbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]but-2-enoate?
The InChIKey is OPVKRKNTYFETEU-SXGWCWSVSA-N. The full InChI is InChI=1S/C29H24N4O4/c1-37-25(34)16-9-17-33-24-15-8-6-13-21(24)26(19-10-3-2-4-11-19)31-27(29(33)36)32-28(35)23-18-20-12-5-7-14-22(20)30-23/h2-16,18,27,30H,17H2,1H3,(H,32,35)/b16-9-.
What are the key properties of methyl (Z)-4-[3-(1H-indole-2-carbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]but-2-enoate?
methyl (Z)-4-[3-(1H-indole-2-carbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]but-2-enoate has a molecular weight of 492.54 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[3-(1H-indole-2-carbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]but-2-enoate is sourced from PubChem (CID 67781030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).