5'-methyl-5-[[6-(3-methyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]amino]-4'-[(1Z)-penta-1,3-dienyl]spiro[1,3-dihydroindene-2,3'-1H-pyrrole]-2'-one

C32H31N5O2 — CID 173477400

IUPAC5'-methyl-5-[[6-(3-methyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]amino]-4'-[(1Z)-penta-1,3-dienyl]spiro[1,3-dihydroindene-2,3'-1H-pyrrole]-2'-one
SMILESCC=C/C=C\C1=C(C)NC(=O)C12Cc1ccc(Nc3cc(C(=O)N4CC(C)c5ccccc54)ncn3)cc1C2
InChIInChI=1S/C32H31N5O2/c1-4-5-6-10-26-21(3)35-31(39)32(26)16-22-12-13-24(14-23(22)17-32)36-29-15-27(33-19-34-29)30(38)37-18-20(2)25-9-7-8-11-28(25)37/h4-15,19-20H,16-18H2,1-3H3,(H,35,39)(H,33,34,36)/b5-4?,10-6-
InChIKeyBTHRISDPPATCCA-OEUOMJEQSA-N
MW517.63 g/mol
LogP5.61
Rot. Bonds5

About 5'-methyl-5-[[6-(3-methyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]amino]-4'-[(1Z)-penta-1,3-dienyl]spiro[1,3-dihydroindene-2,3'-1H-pyrrole]-2'-one

5'-methyl-5-[[6-(3-methyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]amino]-4'-[(1Z)-penta-1,3-dienyl]spiro[1,3-dihydroindene-2,3'-1H-pyrrole]-2'-one (PubChem CID 173477400) has the molecular formula C32H31N5O2 and a molecular weight of 517.63 g/mol. Its IUPAC name is 5'-methyl-5-[[6-(3-methyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]amino]-4'-[(1Z)-penta-1,3-dienyl]spiro[1,3-dihydroindene-2,3'-1H-pyrrole]-2'-one.

Molecular Properties

Compound Name5'-methyl-5-[[6-(3-methyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]amino]-4'-[(1Z)-penta-1,3-dienyl]spiro[1,3-dihydroindene-2,3'-1H-pyrrole]-2'-one
PubChem CID173477400
Molecular FormulaC32H31N5O2
Molecular Weight517.63 g/mol
Exact Mass517.25
IUPAC Name5'-methyl-5-[[6-(3-methyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]amino]-4'-[(1Z)-penta-1,3-dienyl]spiro[1,3-dihydroindene-2,3'-1H-pyrrole]-2'-one
SMILESCC=C/C=C\C1=C(C)NC(=O)C12Cc1ccc(Nc3cc(C(=O)N4CC(C)c5ccccc54)ncn3)cc1C2
InChIInChI=1S/C32H31N5O2/c1-4-5-6-10-26-21(3)35-31(39)32(26)16-22-12-13-24(14-23(22)17-32)36-29-15-27(33-19-34-29)30(38)37-18-20(2)25-9-7-8-11-28(25)37/h4-15,19-20H,16-18H2,1-3H3,(H,35,39)(H,33,34,36)/b5-4?,10-6-
InChIKeyBTHRISDPPATCCA-OEUOMJEQSA-N
XLogP5.61
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[6-(azepane-1-carbonyl)pyrimidin-4-yl]amino]spiro[1,3-dihydroindene-2,3'-1H-indole]-2'-one
CID 143808348
3,4-dimethyl-6-[6-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]pyrimidine-4-carbonyl]-1,3-benzoxazol-2-one
CID 58346322
6-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]-N-(3-phenylpropyl)pyrimidine-4-carboxamide
CID 91329449
1-[4-[[6-(2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]amino]phenyl]ethanone
CID 109356633
3,4-dihydro-2H-quinolin-1-yl-[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]methanone
CID 109356729
(3-methyl-2,3-dihydroindol-1-yl)-pyrazin-2-ylmethanone
CID 110751082
N-[2-[[(2R)-4'-[(1Z)-buta-1,3-dienyl]-5'-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrole]-5-yl]amino]-2-oxoethyl]-2,2-dimethylbut-3-ynamide
CID 166955786
2,3-dihydroindol-1-yl-[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone
CID 109356630
3-[1-[6-(3-methyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-1H-quinolin-2-one
CID 58386660
5-[(6-but-3-ynylpyrimidin-4-yl)amino]spiro[1,3-dihydroindene-2,3'-1H-indole]-2'-one
CID 143808285
2,3-dihydroindol-1-yl-[6-(2-methylanilino)pyrimidin-4-yl]methanone
CID 109355900
[6-(2,5-dimethylanilino)pyrimidin-4-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 109356866

Frequently Asked Questions

What is the IUPAC name of 5'-methyl-5-[[6-(3-methyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]amino]-4'-[(1Z)-penta-1,3-dienyl]spiro[1,3-dihydroindene-2,3'-1H-pyrrole]-2'-one?
The IUPAC name of 5'-methyl-5-[[6-(3-methyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]amino]-4'-[(1Z)-penta-1,3-dienyl]spiro[1,3-dihydroindene-2,3'-1H-pyrrole]-2'-one (CID 173477400) is 5'-methyl-5-[[6-(3-methyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]amino]-4'-[(1Z)-penta-1,3-dienyl]spiro[1,3-dihydroindene-2,3'-1H-pyrrole]-2'-one.
What is the SMILES notation for 5'-methyl-5-[[6-(3-methyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]amino]-4'-[(1Z)-penta-1,3-dienyl]spiro[1,3-dihydroindene-2,3'-1H-pyrrole]-2'-one?
The canonical SMILES for 5'-methyl-5-[[6-(3-methyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]amino]-4'-[(1Z)-penta-1,3-dienyl]spiro[1,3-dihydroindene-2,3'-1H-pyrrole]-2'-one is CC=C/C=C\C1=C(C)NC(=O)C12Cc1ccc(Nc3cc(C(=O)N4CC(C)c5ccccc54)ncn3)cc1C2.
What is the InChIKey of 5'-methyl-5-[[6-(3-methyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]amino]-4'-[(1Z)-penta-1,3-dienyl]spiro[1,3-dihydroindene-2,3'-1H-pyrrole]-2'-one?
The InChIKey is BTHRISDPPATCCA-OEUOMJEQSA-N. The full InChI is InChI=1S/C32H31N5O2/c1-4-5-6-10-26-21(3)35-31(39)32(26)16-22-12-13-24(14-23(22)17-32)36-29-15-27(33-19-34-29)30(38)37-18-20(2)25-9-7-8-11-28(25)37/h4-15,19-20H,16-18H2,1-3H3,(H,35,39)(H,33,34,36)/b5-4?,10-6-.
What are the key properties of 5'-methyl-5-[[6-(3-methyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]amino]-4'-[(1Z)-penta-1,3-dienyl]spiro[1,3-dihydroindene-2,3'-1H-pyrrole]-2'-one?
5'-methyl-5-[[6-(3-methyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]amino]-4'-[(1Z)-penta-1,3-dienyl]spiro[1,3-dihydroindene-2,3'-1H-pyrrole]-2'-one has a molecular weight of 517.63 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-methyl-5-[[6-(3-methyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]amino]-4'-[(1Z)-penta-1,3-dienyl]spiro[1,3-dihydroindene-2,3'-1H-pyrrole]-2'-one is sourced from PubChem (CID 173477400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).