3-[1-[(1-methylindol-3-yl)methyl]-6-(4-methylpent-1-enyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]propanoic acid

C28H31N3O4 — CID 54318951

IUPAC3-[1-[(1-methylindol-3-yl)methyl]-6-(4-methylpent-1-enyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]propanoic acid
SMILESCC(C)CC=Cc1cccc2c1C(=O)N(CCC(=O)O)C(=O)CN2Cc1cn(C)c2ccccc12
InChIInChI=1S/C28H31N3O4/c1-19(2)8-6-9-20-10-7-13-24-27(20)28(35)31(15-14-26(33)34)25(32)18-30(24)17-21-16-29(3)23-12-5-4-11-22(21)23/h4-7,9-13,16,19H,8,14-15,17-18H2,1-3H3,(H,33,34)
InChIKeySQFVEYNVZQJRAC-UHFFFAOYSA-N
MW473.57 g/mol
LogP4.70
Rot. Bonds8

About 3-[1-[(1-methylindol-3-yl)methyl]-6-(4-methylpent-1-enyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]propanoic acid

3-[1-[(1-methylindol-3-yl)methyl]-6-(4-methylpent-1-enyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]propanoic acid (PubChem CID 54318951) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is 3-[1-[(1-methylindol-3-yl)methyl]-6-(4-methylpent-1-enyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(1-methylindol-3-yl)methyl]-6-(4-methylpent-1-enyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]propanoic acid
PubChem CID54318951
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name3-[1-[(1-methylindol-3-yl)methyl]-6-(4-methylpent-1-enyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]propanoic acid
SMILESCC(C)CC=Cc1cccc2c1C(=O)N(CCC(=O)O)C(=O)CN2Cc1cn(C)c2ccccc12
InChIInChI=1S/C28H31N3O4/c1-19(2)8-6-9-20-10-7-13-24-27(20)28(35)31(15-14-26(33)34)25(32)18-30(24)17-21-16-29(3)23-12-5-4-11-22(21)23/h4-7,9-13,16,19H,8,14-15,17-18H2,1-3H3,(H,33,34)
InChIKeySQFVEYNVZQJRAC-UHFFFAOYSA-N
XLogP4.70
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[1-[(1-methylindol-3-yl)methyl]-6-(4-methylpent-1-enyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]propanoic acid 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

3-[5-[(E)-3-methylbut-1-enyl]-1-[(1-methylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]propanoic acid
CID 21469051
3-[7-[(E)-3-methylbut-1-enyl]-1-[(1-methylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]propanoic acid
CID 21469047
(E)-6-(1-methylindol-3-yl)hex-5-enoic acid
CID 82293704
3-[5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
CID 4209177
3-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)propanoic acid
CID 10849046
2-(1-methylindol-3-yl)-N-propan-2-ylacetamide
CID 13010552
6-(1-methylindol-3-yl)heptanoic acid
CID 112512728
1-(4-methylpent-1-enyl)anthracene-9,10-dione
CID 154401488
3-[4-(2-methoxyphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid
CID 82346597
4-(1-methylindol-3-yl)butanamide
CID 175206986
3-amino-4-(1-methylindol-3-yl)butanoic acid
CID 53487335
2-aminoacetic acid;1-methylindole-3-carbaldehyde
CID 23295599

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1-methylindol-3-yl)methyl]-6-(4-methylpent-1-enyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[(1-methylindol-3-yl)methyl]-6-(4-methylpent-1-enyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]propanoic acid (CID 54318951) is 3-[1-[(1-methylindol-3-yl)methyl]-6-(4-methylpent-1-enyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(1-methylindol-3-yl)methyl]-6-(4-methylpent-1-enyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[(1-methylindol-3-yl)methyl]-6-(4-methylpent-1-enyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]propanoic acid is CC(C)CC=Cc1cccc2c1C(=O)N(CCC(=O)O)C(=O)CN2Cc1cn(C)c2ccccc12.
What is the InChIKey of 3-[1-[(1-methylindol-3-yl)methyl]-6-(4-methylpent-1-enyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]propanoic acid?
The InChIKey is SQFVEYNVZQJRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-19(2)8-6-9-20-10-7-13-24-27(20)28(35)31(15-14-26(33)34)25(32)18-30(24)17-21-16-29(3)23-12-5-4-11-22(21)23/h4-7,9-13,16,19H,8,14-15,17-18H2,1-3H3,(H,33,34).
What are the key properties of 3-[1-[(1-methylindol-3-yl)methyl]-6-(4-methylpent-1-enyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]propanoic acid?
3-[1-[(1-methylindol-3-yl)methyl]-6-(4-methylpent-1-enyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]propanoic acid has a molecular weight of 473.57 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1-methylindol-3-yl)methyl]-6-(4-methylpent-1-enyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]propanoic acid is sourced from PubChem (CID 54318951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).