(1R,3R,3aR,6aR)-5-(2-methoxyphenyl)-1-methyl-1'-prop-2-ynylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione

C24H21N3O4 — CID 7320518

IUPAC(1R,3R,3aR,6aR)-5-(2-methoxyphenyl)-1-methyl-1'-prop-2-ynylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
SMILESC#CCN1C(=O)[C@]2(N[C@H](C)[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@H]32)c2ccccc21
InChIInChI=1S/C24H21N3O4/c1-4-13-26-16-10-6-5-9-15(16)24(23(26)30)20-19(14(2)25-24)21(28)27(22(20)29)17-11-7-8-12-18(17)31-3/h1,5-12,14,19-20,25H,13H2,2-3H3/t14-,19+,20+,24+/m1/s1
InChIKeyKYKKMVPIPARHBG-AJQRVKNESA-N
MW415.45 g/mol
LogP1.67
Rot. Bonds3

About (1R,3R,3aR,6aR)-5-(2-methoxyphenyl)-1-methyl-1'-prop-2-ynylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione

(1R,3R,3aR,6aR)-5-(2-methoxyphenyl)-1-methyl-1'-prop-2-ynylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (PubChem CID 7320518) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is (1R,3R,3aR,6aR)-5-(2-methoxyphenyl)-1-methyl-1'-prop-2-ynylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1R,3R,3aR,6aR)-5-(2-methoxyphenyl)-1-methyl-1'-prop-2-ynylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
PubChem CID7320518
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Name(1R,3R,3aR,6aR)-5-(2-methoxyphenyl)-1-methyl-1'-prop-2-ynylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
SMILESC#CCN1C(=O)[C@]2(N[C@H](C)[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@H]32)c2ccccc21
InChIInChI=1S/C24H21N3O4/c1-4-13-26-16-10-6-5-9-15(16)24(23(26)30)20-19(14(2)25-24)21(28)27(22(20)29)17-11-7-8-12-18(17)31-3/h1,5-12,14,19-20,25H,13H2,2-3H3/t14-,19+,20+,24+/m1/s1
InChIKeyKYKKMVPIPARHBG-AJQRVKNESA-N
XLogP1.67
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1'-(2-bromoethyl)-5-(2-methoxyphenyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 4916559
(1R,3R,3aS,6aR)-5-benzyl-1-methyl-1'-prop-2-ynylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 99984689
(1R,3R,3aR,6aS)-1'-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 6558616
(1S,3R,3aR,6aR)-5-(4-chlorophenyl)-1'-[(4-fluorophenyl)methyl]-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 92538371
(1S,3S,3aR,6aS)-5-(4-methoxyphenyl)-1-methyl-1'-(2-morpholin-4-yl-2-oxoethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 124801482
(1S,3R,3aR,6aS)-1'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-methyl-5-naphthalen-1-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 98066710
(15S,19R)-1-(hydroxymethyl)-17-(2-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 7375174
(1S,3R,3aR,6aS)-5-(3-chlorophenyl)-1-methyl-1'-[(Z)-3-phenylprop-2-enyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 40845004
(1S,3R,3aR,6aS)-5-benzyl-1-methyl-1'-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 7235983
(3R)-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one
CID 796057
1-ethyl-17-(2-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2836802
2-[(1R,3R,3aS,6aS)-5-(4-bromophenyl)-1-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]-N-(4-methylphenyl)acetamide
CID 98418550

Frequently Asked Questions

What is the IUPAC name of (1R,3R,3aR,6aR)-5-(2-methoxyphenyl)-1-methyl-1'-prop-2-ynylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?
The IUPAC name of (1R,3R,3aR,6aR)-5-(2-methoxyphenyl)-1-methyl-1'-prop-2-ynylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (CID 7320518) is (1R,3R,3aR,6aR)-5-(2-methoxyphenyl)-1-methyl-1'-prop-2-ynylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione.
What is the SMILES notation for (1R,3R,3aR,6aR)-5-(2-methoxyphenyl)-1-methyl-1'-prop-2-ynylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?
The canonical SMILES for (1R,3R,3aR,6aR)-5-(2-methoxyphenyl)-1-methyl-1'-prop-2-ynylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione is C#CCN1C(=O)[C@]2(N[C@H](C)[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@H]32)c2ccccc21.
What is the InChIKey of (1R,3R,3aR,6aR)-5-(2-methoxyphenyl)-1-methyl-1'-prop-2-ynylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?
The InChIKey is KYKKMVPIPARHBG-AJQRVKNESA-N. The full InChI is InChI=1S/C24H21N3O4/c1-4-13-26-16-10-6-5-9-15(16)24(23(26)30)20-19(14(2)25-24)21(28)27(22(20)29)17-11-7-8-12-18(17)31-3/h1,5-12,14,19-20,25H,13H2,2-3H3/t14-,19+,20+,24+/m1/s1.
What are the key properties of (1R,3R,3aR,6aR)-5-(2-methoxyphenyl)-1-methyl-1'-prop-2-ynylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?
(1R,3R,3aR,6aR)-5-(2-methoxyphenyl)-1-methyl-1'-prop-2-ynylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione has a molecular weight of 415.45 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,3aR,6aR)-5-(2-methoxyphenyl)-1-methyl-1'-prop-2-ynylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione is sourced from PubChem (CID 7320518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).