(Z)-4-[(3R)-3'-(1,3-benzodioxol-5-yl)-2-oxospiro[1H-indole-3,5'-4H-pyrazole]-1'-yl]-4-oxobut-2-enoic acid

C21H15N3O6 — CID 98347646

IUPAC(Z)-4-[(3R)-3'-(1,3-benzodioxol-5-yl)-2-oxospiro[1H-indole-3,5'-4H-pyrazole]-1'-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)N1N=C(c2ccc3c(c2)OCO3)C[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C21H15N3O6/c25-18(7-8-19(26)27)24-21(13-3-1-2-4-14(13)22-20(21)28)10-15(23-24)12-5-6-16-17(9-12)30-11-29-16/h1-9H,10-11H2,(H,22,28)(H,26,27)/b8-7-/t21-/m1/s1
InChIKeyIFCBJDOXMQZFIV-GIWCCYDRSA-N
MW405.37 g/mol
LogP1.84
Rot. Bonds3

About (Z)-4-[(3R)-3'-(1,3-benzodioxol-5-yl)-2-oxospiro[1H-indole-3,5'-4H-pyrazole]-1'-yl]-4-oxobut-2-enoic acid

(Z)-4-[(3R)-3'-(1,3-benzodioxol-5-yl)-2-oxospiro[1H-indole-3,5'-4H-pyrazole]-1'-yl]-4-oxobut-2-enoic acid (PubChem CID 98347646) has the molecular formula C21H15N3O6 and a molecular weight of 405.37 g/mol. Its IUPAC name is (Z)-4-[(3R)-3'-(1,3-benzodioxol-5-yl)-2-oxospiro[1H-indole-3,5'-4H-pyrazole]-1'-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(3R)-3'-(1,3-benzodioxol-5-yl)-2-oxospiro[1H-indole-3,5'-4H-pyrazole]-1'-yl]-4-oxobut-2-enoic acid
PubChem CID98347646
Molecular FormulaC21H15N3O6
Molecular Weight405.37 g/mol
Exact Mass405.10
IUPAC Name(Z)-4-[(3R)-3'-(1,3-benzodioxol-5-yl)-2-oxospiro[1H-indole-3,5'-4H-pyrazole]-1'-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)N1N=C(c2ccc3c(c2)OCO3)C[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C21H15N3O6/c25-18(7-8-19(26)27)24-21(13-3-1-2-4-14(13)22-20(21)28)10-15(23-24)12-5-6-16-17(9-12)30-11-29-16/h1-9H,10-11H2,(H,22,28)(H,26,27)/b8-7-/t21-/m1/s1
InChIKeyIFCBJDOXMQZFIV-GIWCCYDRSA-N
XLogP1.84
TPSA117.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-[(3R)-5-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
CID 96563679
4-[5-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
CID 71820914
1'-acetyl-3'-(2,5-difluorophenyl)spiro[1H-indole-3,5'-4H-pyrazole]-2-one
CID 71011325
(2E)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid
CID 173186075
1'-[2-(1,3-benzodioxol-5-yl)acetyl]spiro[1H-indole-3,3'-piperidine]-2-one
CID 56917233
4-[5-(1,3-benzodioxol-5-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 47093538
(3S)-3'-(1,3-benzodioxol-5-ylmethyl)spiro[1H-indole-3,2'-1H-quinazoline]-2,4'-dione
CID 51717202
(4-phenylphenyl) (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7926516
2-[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]acetic acid
CID 91665266
[4-(4-acetyl-2'-oxospiro[1,3,4-oxadiazole-5,3'-1H-indole]-2-yl)phenyl] acetate
CID 5296623
(2'R,3S)-2'-(1,3-benzodioxol-5-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 52905278
2-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazole-4-carboxylic acid
CID 6622478

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(3R)-3'-(1,3-benzodioxol-5-yl)-2-oxospiro[1H-indole-3,5'-4H-pyrazole]-1'-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(3R)-3'-(1,3-benzodioxol-5-yl)-2-oxospiro[1H-indole-3,5'-4H-pyrazole]-1'-yl]-4-oxobut-2-enoic acid (CID 98347646) is (Z)-4-[(3R)-3'-(1,3-benzodioxol-5-yl)-2-oxospiro[1H-indole-3,5'-4H-pyrazole]-1'-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(3R)-3'-(1,3-benzodioxol-5-yl)-2-oxospiro[1H-indole-3,5'-4H-pyrazole]-1'-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(3R)-3'-(1,3-benzodioxol-5-yl)-2-oxospiro[1H-indole-3,5'-4H-pyrazole]-1'-yl]-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)N1N=C(c2ccc3c(c2)OCO3)C[C@@]12C(=O)Nc1ccccc12.
What is the InChIKey of (Z)-4-[(3R)-3'-(1,3-benzodioxol-5-yl)-2-oxospiro[1H-indole-3,5'-4H-pyrazole]-1'-yl]-4-oxobut-2-enoic acid?
The InChIKey is IFCBJDOXMQZFIV-GIWCCYDRSA-N. The full InChI is InChI=1S/C21H15N3O6/c25-18(7-8-19(26)27)24-21(13-3-1-2-4-14(13)22-20(21)28)10-15(23-24)12-5-6-16-17(9-12)30-11-29-16/h1-9H,10-11H2,(H,22,28)(H,26,27)/b8-7-/t21-/m1/s1.
What are the key properties of (Z)-4-[(3R)-3'-(1,3-benzodioxol-5-yl)-2-oxospiro[1H-indole-3,5'-4H-pyrazole]-1'-yl]-4-oxobut-2-enoic acid?
(Z)-4-[(3R)-3'-(1,3-benzodioxol-5-yl)-2-oxospiro[1H-indole-3,5'-4H-pyrazole]-1'-yl]-4-oxobut-2-enoic acid has a molecular weight of 405.37 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(3R)-3'-(1,3-benzodioxol-5-yl)-2-oxospiro[1H-indole-3,5'-4H-pyrazole]-1'-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 98347646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).