(3S)-3'-(1,3-benzodioxol-5-ylmethyl)spiro[1H-indole-3,2'-1H-quinazoline]-2,4'-dione

C23H17N3O4 — CID 51717202

IUPAC(3S)-3'-(1,3-benzodioxol-5-ylmethyl)spiro[1H-indole-3,2'-1H-quinazoline]-2,4'-dione
SMILESO=C1c2ccccc2N[C@]2(C(=O)Nc3ccccc32)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C23H17N3O4/c27-21-15-5-1-3-7-17(15)25-23(16-6-2-4-8-18(16)24-22(23)28)26(21)12-14-9-10-19-20(11-14)30-13-29-19/h1-11,25H,12-13H2,(H,24,28)/t23-/m0/s1
InChIKeyZAKGJNBSKZXTLH-QHCPKHFHSA-N
MW399.41 g/mol
LogP3.29
Rot. Bonds2

About (3S)-3'-(1,3-benzodioxol-5-ylmethyl)spiro[1H-indole-3,2'-1H-quinazoline]-2,4'-dione

(3S)-3'-(1,3-benzodioxol-5-ylmethyl)spiro[1H-indole-3,2'-1H-quinazoline]-2,4'-dione (PubChem CID 51717202) has the molecular formula C23H17N3O4 and a molecular weight of 399.41 g/mol. Its IUPAC name is (3S)-3'-(1,3-benzodioxol-5-ylmethyl)spiro[1H-indole-3,2'-1H-quinazoline]-2,4'-dione.

Molecular Properties

Compound Name(3S)-3'-(1,3-benzodioxol-5-ylmethyl)spiro[1H-indole-3,2'-1H-quinazoline]-2,4'-dione
PubChem CID51717202
Molecular FormulaC23H17N3O4
Molecular Weight399.41 g/mol
Exact Mass399.12
IUPAC Name(3S)-3'-(1,3-benzodioxol-5-ylmethyl)spiro[1H-indole-3,2'-1H-quinazoline]-2,4'-dione
SMILESO=C1c2ccccc2N[C@]2(C(=O)Nc3ccccc32)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C23H17N3O4/c27-21-15-5-1-3-7-17(15)25-23(16-6-2-4-8-18(16)24-22(23)28)26(21)12-14-9-10-19-20(11-14)30-13-29-19/h1-11,25H,12-13H2,(H,24,28)/t23-/m0/s1
InChIKeyZAKGJNBSKZXTLH-QHCPKHFHSA-N
XLogP3.29
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3'-(1,3-benzodioxol-5-ylmethyl)spiro[1H-indole-3,2'-1H-quinazoline]-2,4'-dione with MolForge

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Related Compounds

(3S)-3'-(furan-2-ylmethyl)spiro[1H-indole-3,2'-1H-quinazoline]-2,4'-dione
CID 29109789
3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1'-phenylspiro[1H-quinazoline-2,4'-cyclohexane]-1'-carbonitrile
CID 46608897
3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)-1,2-dihydroquinazolin-4-one
CID 55355501
3'-propan-2-ylspiro[1H-indole-3,2'-1H-quinazoline]-2,4'-dione
CID 54777947
(3R)-3'-[2-(2-methoxyphenyl)ethyl]spiro[1H-indole-3,2'-1H-quinazoline]-2,4'-dione
CID 51719571
2-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-1,3-dihydroquinazolin-4-one
CID 2920345
(3R)-3'-(4-bromophenyl)spiro[1H-indole-3,2'-1H-quinazoline]-2,4'-dione
CID 102480512
1'-[2-(1,3-benzodioxol-5-yl)acetyl]spiro[1H-indole-3,3'-piperidine]-2-one
CID 56917233
(2R)-3-benzyl-1'-ethylspiro[1H-quinazoline-2,3'-indole]-2',4-dione
CID 41457150
(2R)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylsulfanylphenyl)-1,2-dihydroquinazolin-4-one
CID 9007805
(2R)-3-[(4-methoxyphenyl)methyl]-1'-methylspiro[1H-quinazoline-2,3'-indole]-2',4-dione
CID 95881455
2-(1,3-benzodioxol-5-ylmethyl)-3-iminoisoindol-1-one
CID 175547651

Frequently Asked Questions

What is the IUPAC name of (3S)-3'-(1,3-benzodioxol-5-ylmethyl)spiro[1H-indole-3,2'-1H-quinazoline]-2,4'-dione?
The IUPAC name of (3S)-3'-(1,3-benzodioxol-5-ylmethyl)spiro[1H-indole-3,2'-1H-quinazoline]-2,4'-dione (CID 51717202) is (3S)-3'-(1,3-benzodioxol-5-ylmethyl)spiro[1H-indole-3,2'-1H-quinazoline]-2,4'-dione.
What is the SMILES notation for (3S)-3'-(1,3-benzodioxol-5-ylmethyl)spiro[1H-indole-3,2'-1H-quinazoline]-2,4'-dione?
The canonical SMILES for (3S)-3'-(1,3-benzodioxol-5-ylmethyl)spiro[1H-indole-3,2'-1H-quinazoline]-2,4'-dione is O=C1c2ccccc2N[C@]2(C(=O)Nc3ccccc32)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of (3S)-3'-(1,3-benzodioxol-5-ylmethyl)spiro[1H-indole-3,2'-1H-quinazoline]-2,4'-dione?
The InChIKey is ZAKGJNBSKZXTLH-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H17N3O4/c27-21-15-5-1-3-7-17(15)25-23(16-6-2-4-8-18(16)24-22(23)28)26(21)12-14-9-10-19-20(11-14)30-13-29-19/h1-11,25H,12-13H2,(H,24,28)/t23-/m0/s1.
What are the key properties of (3S)-3'-(1,3-benzodioxol-5-ylmethyl)spiro[1H-indole-3,2'-1H-quinazoline]-2,4'-dione?
(3S)-3'-(1,3-benzodioxol-5-ylmethyl)spiro[1H-indole-3,2'-1H-quinazoline]-2,4'-dione has a molecular weight of 399.41 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3'-(1,3-benzodioxol-5-ylmethyl)spiro[1H-indole-3,2'-1H-quinazoline]-2,4'-dione is sourced from PubChem (CID 51717202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).