3-[1-[1-(1H-indol-3-yl)ethyl]-8-(3-methylbutyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]propanoic acid

C27H31N3O4 — CID 57239448

IUPAC3-[1-[1-(1H-indol-3-yl)ethyl]-8-(3-methylbutyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]propanoic acid
SMILESCC(C)CCc1ccc2c(c1)N(C(C)c1c[nH]c3ccccc13)CC(=O)N(CCC(=O)O)C2=O
InChIInChI=1S/C27H31N3O4/c1-17(2)8-9-19-10-11-21-24(14-19)30(16-25(31)29(27(21)34)13-12-26(32)33)18(3)22-15-28-23-7-5-4-6-20(22)23/h4-7,10-11,14-15,17-18,28H,8-9,12-13,16H2,1-3H3,(H,32,33)
InChIKeyVTKQUDUBMWDLRT-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.78
Rot. Bonds8

About 3-[1-[1-(1H-indol-3-yl)ethyl]-8-(3-methylbutyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]propanoic acid

3-[1-[1-(1H-indol-3-yl)ethyl]-8-(3-methylbutyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]propanoic acid (PubChem CID 57239448) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 3-[1-[1-(1H-indol-3-yl)ethyl]-8-(3-methylbutyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[1-(1H-indol-3-yl)ethyl]-8-(3-methylbutyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]propanoic acid
PubChem CID57239448
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name3-[1-[1-(1H-indol-3-yl)ethyl]-8-(3-methylbutyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]propanoic acid
SMILESCC(C)CCc1ccc2c(c1)N(C(C)c1c[nH]c3ccccc13)CC(=O)N(CCC(=O)O)C2=O
InChIInChI=1S/C27H31N3O4/c1-17(2)8-9-19-10-11-21-24(14-19)30(16-25(31)29(27(21)34)13-12-26(32)33)18(3)22-15-28-23-7-5-4-6-20(22)23/h4-7,10-11,14-15,17-18,28H,8-9,12-13,16H2,1-3H3,(H,32,33)
InChIKeyVTKQUDUBMWDLRT-UHFFFAOYSA-N
XLogP4.78
TPSA93.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[1-(1H-indol-3-yl)ethyl]-7-(3-methylbutyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]butanoic acid
CID 57181614
3-[1-[1-(1H-indol-3-yl)ethyl]-5-(3-methylbutyl)-2,4-dioxoquinazolin-3-yl]propanoic acid
CID 57075660
2-(1H-indol-3-yl)-4-methylpentanoic acid
CID 83644825
(3S)-3-(1H-indol-3-yl)pentanoic acid
CID 7446864
8,8-bis(1H-indol-3-yl)octanoic acid
CID 66986806
4-amino-4-(1H-indol-3-yl)butanoic acid
CID 82614837
3-(1H-indol-3-yl)pentanoic acid
CID 12616752
2-[2-(1H-indol-3-yl)ethyl]-4H-isoquinoline-1,3-dione
CID 3775891
5-fluoro-3-(1H-indol-3-yl)pentanoic acid
CID 175501351
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-propan-2-yl-1H-indole
CID 12534824

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(1H-indol-3-yl)ethyl]-8-(3-methylbutyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[1-(1H-indol-3-yl)ethyl]-8-(3-methylbutyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]propanoic acid (CID 57239448) is 3-[1-[1-(1H-indol-3-yl)ethyl]-8-(3-methylbutyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[1-(1H-indol-3-yl)ethyl]-8-(3-methylbutyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[1-(1H-indol-3-yl)ethyl]-8-(3-methylbutyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]propanoic acid is CC(C)CCc1ccc2c(c1)N(C(C)c1c[nH]c3ccccc13)CC(=O)N(CCC(=O)O)C2=O.
What is the InChIKey of 3-[1-[1-(1H-indol-3-yl)ethyl]-8-(3-methylbutyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]propanoic acid?
The InChIKey is VTKQUDUBMWDLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-17(2)8-9-19-10-11-21-24(14-19)30(16-25(31)29(27(21)34)13-12-26(32)33)18(3)22-15-28-23-7-5-4-6-20(22)23/h4-7,10-11,14-15,17-18,28H,8-9,12-13,16H2,1-3H3,(H,32,33).
What are the key properties of 3-[1-[1-(1H-indol-3-yl)ethyl]-8-(3-methylbutyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]propanoic acid?
3-[1-[1-(1H-indol-3-yl)ethyl]-8-(3-methylbutyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]propanoic acid has a molecular weight of 461.56 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(1H-indol-3-yl)ethyl]-8-(3-methylbutyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]propanoic acid is sourced from PubChem (CID 57239448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).