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

C26H29N3O4 — CID 57075660

IUPAC3-[1-[1-(1H-indol-3-yl)ethyl]-5-(3-methylbutyl)-2,4-dioxoquinazolin-3-yl]propanoic acid
SMILESCC(C)CCc1cccc2c1c(=O)n(CCC(=O)O)c(=O)n2C(C)c1c[nH]c2ccccc12
InChIInChI=1S/C26H29N3O4/c1-16(2)11-12-18-7-6-10-22-24(18)25(32)28(14-13-23(30)31)26(33)29(22)17(3)20-15-27-21-9-5-4-8-19(20)21/h4-10,15-17,27H,11-14H2,1-3H3,(H,30,31)
InChIKeyGRSCDRSBXXEHOW-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.32
Rot. Bonds8

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

3-[1-[1-(1H-indol-3-yl)ethyl]-5-(3-methylbutyl)-2,4-dioxoquinazolin-3-yl]propanoic acid (PubChem CID 57075660) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-[1-[1-(1H-indol-3-yl)ethyl]-5-(3-methylbutyl)-2,4-dioxoquinazolin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[1-(1H-indol-3-yl)ethyl]-5-(3-methylbutyl)-2,4-dioxoquinazolin-3-yl]propanoic acid
PubChem CID57075660
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name3-[1-[1-(1H-indol-3-yl)ethyl]-5-(3-methylbutyl)-2,4-dioxoquinazolin-3-yl]propanoic acid
SMILESCC(C)CCc1cccc2c1c(=O)n(CCC(=O)O)c(=O)n2C(C)c1c[nH]c2ccccc12
InChIInChI=1S/C26H29N3O4/c1-16(2)11-12-18-7-6-10-22-24(18)25(32)28(14-13-23(30)31)26(33)29(22)17(3)20-15-27-21-9-5-4-8-19(20)21/h4-10,15-17,27H,11-14H2,1-3H3,(H,30,31)
InChIKeyGRSCDRSBXXEHOW-UHFFFAOYSA-N
XLogP4.32
TPSA97.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[1-[1-(1H-indol-3-yl)ethyl]-5-(3-methylbutyl)-2,4-dioxoquinazolin-3-yl]propanoic acid with MolForge

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Related Compounds

3-[1-[1-(1H-indol-3-yl)ethyl]-8-(3-methylbutyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]propanoic acid
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4-[1-[1-(1H-indol-3-yl)ethyl]-7-(3-methylbutyl)-3,5-dioxo-2H-1,4-benzodiazepin-4-yl]butanoic acid
CID 57181614
(3R)-3-[1-[1-(4-methyl-1H-indol-3-yl)ethyl]-2,4-dioxoquinazolin-3-yl]-3-phenylpropanoic acid
CID 68743827
8,8-bis(1H-indol-3-yl)octanoic acid
CID 66986806
4-amino-4-(1H-indol-3-yl)butanoic acid
CID 82614837
3-hydroxy-2-[[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]methyl]pentanoic acid
CID 67359460
3-hydroxy-2-[[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]methyl]-3-phenylpropanoic acid
CID 67360098
2-(1H-indol-3-yl)-4-methylpentanoic acid
CID 83644825
(3S)-3-(1H-indol-3-yl)pentanoic acid
CID 7446864
3-(1H-indol-3-yl)pentanoic acid
CID 12616752
3-propan-2-yl-1H-indole
CID 12534824
3-[1-[1-(4-methyl-1H-indol-3-yl)ethyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]heptanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(1H-indol-3-yl)ethyl]-5-(3-methylbutyl)-2,4-dioxoquinazolin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[1-(1H-indol-3-yl)ethyl]-5-(3-methylbutyl)-2,4-dioxoquinazolin-3-yl]propanoic acid (CID 57075660) is 3-[1-[1-(1H-indol-3-yl)ethyl]-5-(3-methylbutyl)-2,4-dioxoquinazolin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[1-(1H-indol-3-yl)ethyl]-5-(3-methylbutyl)-2,4-dioxoquinazolin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[1-(1H-indol-3-yl)ethyl]-5-(3-methylbutyl)-2,4-dioxoquinazolin-3-yl]propanoic acid is CC(C)CCc1cccc2c1c(=O)n(CCC(=O)O)c(=O)n2C(C)c1c[nH]c2ccccc12.
What is the InChIKey of 3-[1-[1-(1H-indol-3-yl)ethyl]-5-(3-methylbutyl)-2,4-dioxoquinazolin-3-yl]propanoic acid?
The InChIKey is GRSCDRSBXXEHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-16(2)11-12-18-7-6-10-22-24(18)25(32)28(14-13-23(30)31)26(33)29(22)17(3)20-15-27-21-9-5-4-8-19(20)21/h4-10,15-17,27H,11-14H2,1-3H3,(H,30,31).
What are the key properties of 3-[1-[1-(1H-indol-3-yl)ethyl]-5-(3-methylbutyl)-2,4-dioxoquinazolin-3-yl]propanoic acid?
3-[1-[1-(1H-indol-3-yl)ethyl]-5-(3-methylbutyl)-2,4-dioxoquinazolin-3-yl]propanoic acid has a molecular weight of 447.54 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(1H-indol-3-yl)ethyl]-5-(3-methylbutyl)-2,4-dioxoquinazolin-3-yl]propanoic acid is sourced from PubChem (CID 57075660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).