4-[1-[1-(1H-indol-3-yl)ethyl]-7-(3-methylbutyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]butanoic acid

C28H33N3O4 — CID 57181614

IUPAC4-[1-[1-(1H-indol-3-yl)ethyl]-7-(3-methylbutyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]butanoic acid
SMILESCC(C)CCc1ccc2c(c1)C(=O)N(CCCC(=O)O)C(=O)CN2C(C)c1c[nH]c2ccccc12
InChIInChI=1S/C28H33N3O4/c1-18(2)10-11-20-12-13-25-22(15-20)28(35)30(14-6-9-27(33)34)26(32)17-31(25)19(3)23-16-29-24-8-5-4-7-21(23)24/h4-5,7-8,12-13,15-16,18-19,29H,6,9-11,14,17H2,1-3H3,(H,33,34)
InChIKeyWWNWBDGQOSYCCW-UHFFFAOYSA-N
MW475.59 g/mol
LogP5.17
Rot. Bonds9

About 4-[1-[1-(1H-indol-3-yl)ethyl]-7-(3-methylbutyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]butanoic acid

4-[1-[1-(1H-indol-3-yl)ethyl]-7-(3-methylbutyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]butanoic acid (PubChem CID 57181614) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is 4-[1-[1-(1H-indol-3-yl)ethyl]-7-(3-methylbutyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-[1-(1H-indol-3-yl)ethyl]-7-(3-methylbutyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]butanoic acid
PubChem CID57181614
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC Name4-[1-[1-(1H-indol-3-yl)ethyl]-7-(3-methylbutyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]butanoic acid
SMILESCC(C)CCc1ccc2c(c1)C(=O)N(CCCC(=O)O)C(=O)CN2C(C)c1c[nH]c2ccccc12
InChIInChI=1S/C28H33N3O4/c1-18(2)10-11-20-12-13-25-22(15-20)28(35)30(14-6-9-27(33)34)26(32)17-31(25)19(3)23-16-29-24-8-5-4-7-21(23)24/h4-5,7-8,12-13,15-16,18-19,29H,6,9-11,14,17H2,1-3H3,(H,33,34)
InChIKeyWWNWBDGQOSYCCW-UHFFFAOYSA-N
XLogP5.17
TPSA93.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[1-[1-(1H-indol-3-yl)ethyl]-7-(3-methylbutyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]butanoic 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-[1-[1-(1H-indol-3-yl)ethyl]-8-(3-methylbutyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]propanoic acid
CID 57239448
3-[1-[1-(1H-indol-3-yl)ethyl]-5-(3-methylbutyl)-2,4-dioxoquinazolin-3-yl]propanoic acid
CID 57075660
8,8-bis(1H-indol-3-yl)octanoic acid
CID 66986806
3-[7-[5-(diaminomethylideneamino)pentyl]-1-(naphthalen-1-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
CID 22905036
3-[7-(5-aminopentyl)-1-(naphthalen-1-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 22905421
3-[7-(5-aminopentyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid
CID 22904995
7-(1H-indol-2-yl)-7-(1H-indol-3-yl)heptanoic acid
CID 66993431
(3S)-3-(1H-indol-3-yl)pentanoic acid
CID 7446864
3-(1H-indol-3-yl)pentanoic acid
CID 12616752
4-amino-4-(1H-indol-3-yl)butanoic acid
CID 82614837
2-[3-(1H-indol-3-yl)propyl]isoindole-1,3-dione
CID 906585
2-[2-(1H-indol-3-yl)ethyl]-4H-isoquinoline-1,3-dione
CID 3775891

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(1H-indol-3-yl)ethyl]-7-(3-methylbutyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]butanoic acid?
The IUPAC name of 4-[1-[1-(1H-indol-3-yl)ethyl]-7-(3-methylbutyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]butanoic acid (CID 57181614) is 4-[1-[1-(1H-indol-3-yl)ethyl]-7-(3-methylbutyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]butanoic acid.
What is the SMILES notation for 4-[1-[1-(1H-indol-3-yl)ethyl]-7-(3-methylbutyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]butanoic acid?
The canonical SMILES for 4-[1-[1-(1H-indol-3-yl)ethyl]-7-(3-methylbutyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]butanoic acid is CC(C)CCc1ccc2c(c1)C(=O)N(CCCC(=O)O)C(=O)CN2C(C)c1c[nH]c2ccccc12.
What is the InChIKey of 4-[1-[1-(1H-indol-3-yl)ethyl]-7-(3-methylbutyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]butanoic acid?
The InChIKey is WWNWBDGQOSYCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-18(2)10-11-20-12-13-25-22(15-20)28(35)30(14-6-9-27(33)34)26(32)17-31(25)19(3)23-16-29-24-8-5-4-7-21(23)24/h4-5,7-8,12-13,15-16,18-19,29H,6,9-11,14,17H2,1-3H3,(H,33,34).
What are the key properties of 4-[1-[1-(1H-indol-3-yl)ethyl]-7-(3-methylbutyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]butanoic acid?
4-[1-[1-(1H-indol-3-yl)ethyl]-7-(3-methylbutyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]butanoic acid has a molecular weight of 475.59 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(1H-indol-3-yl)ethyl]-7-(3-methylbutyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]butanoic acid is sourced from PubChem (CID 57181614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).