(2S)-2-cyclopropyl-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]acetic acid

C24H23N3O4 — CID 25192314

IUPAC(2S)-2-cyclopropyl-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]acetic acid
SMILESCc1cccc2c1c(Cn1c(=O)n([C@H](C(=O)O)C3CC3)c(=O)c3ccccc31)cn2C
InChIInChI=1S/C24H23N3O4/c1-14-6-5-9-19-20(14)16(12-25(19)2)13-26-18-8-4-3-7-17(18)22(28)27(24(26)31)21(23(29)30)15-10-11-15/h3-9,12,15,21H,10-11,13H2,1-2H3,(H,29,30)/t21-/m0/s1
InChIKeyWKFVDAVKZWKSQH-NRFANRHFSA-N
MW417.47 g/mol
LogP3.05
Rot. Bonds5

About (2S)-2-cyclopropyl-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]acetic acid

(2S)-2-cyclopropyl-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]acetic acid (PubChem CID 25192314) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is (2S)-2-cyclopropyl-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-cyclopropyl-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]acetic acid
PubChem CID25192314
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name(2S)-2-cyclopropyl-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]acetic acid
SMILESCc1cccc2c1c(Cn1c(=O)n([C@H](C(=O)O)C3CC3)c(=O)c3ccccc31)cn2C
InChIInChI=1S/C24H23N3O4/c1-14-6-5-9-19-20(14)16(12-25(19)2)13-26-18-8-4-3-7-17(18)22(28)27(24(26)31)21(23(29)30)15-10-11-15/h3-9,12,15,21H,10-11,13H2,1-2H3,(H,29,30)/t21-/m0/s1
InChIKeyWKFVDAVKZWKSQH-NRFANRHFSA-N
XLogP3.05
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclopropyl-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]acetic acid?
The IUPAC name of (2S)-2-cyclopropyl-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]acetic acid (CID 25192314) is (2S)-2-cyclopropyl-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]acetic acid.
What is the SMILES notation for (2S)-2-cyclopropyl-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]acetic acid?
The canonical SMILES for (2S)-2-cyclopropyl-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]acetic acid is Cc1cccc2c1c(Cn1c(=O)n([C@H](C(=O)O)C3CC3)c(=O)c3ccccc31)cn2C.
What is the InChIKey of (2S)-2-cyclopropyl-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]acetic acid?
The InChIKey is WKFVDAVKZWKSQH-NRFANRHFSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-14-6-5-9-19-20(14)16(12-25(19)2)13-26-18-8-4-3-7-17(18)22(28)27(24(26)31)21(23(29)30)15-10-11-15/h3-9,12,15,21H,10-11,13H2,1-2H3,(H,29,30)/t21-/m0/s1.
What are the key properties of (2S)-2-cyclopropyl-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]acetic acid?
(2S)-2-cyclopropyl-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]acetic acid has a molecular weight of 417.47 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclopropyl-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]acetic acid is sourced from PubChem (CID 25192314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).