[3-(dimethylamino)-2,2-dimethylpropyl] 3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate

C20H26N2O5 — CID 5137967

IUPAC[3-(dimethylamino)-2,2-dimethylpropyl] 3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate
SMILESCC1=C(C(=O)OCC(C)(C)CN(C)C)C2(O)C(=O)c3ccccc3C2(O)N1
InChIInChI=1S/C20H26N2O5/c1-12-15(17(24)27-11-18(2,3)10-22(4)5)19(25)16(23)13-8-6-7-9-14(13)20(19,26)21-12/h6-9,21,25-26H,10-11H2,1-5H3
InChIKeyTYTLQKCXGQAQSY-UHFFFAOYSA-N
MW374.44 g/mol
LogP0.77
Rot. Bonds5

About [3-(dimethylamino)-2,2-dimethylpropyl] 3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate

[3-(dimethylamino)-2,2-dimethylpropyl] 3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate (PubChem CID 5137967) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is [3-(dimethylamino)-2,2-dimethylpropyl] 3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate.

Molecular Properties

Compound Name[3-(dimethylamino)-2,2-dimethylpropyl] 3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate
PubChem CID5137967
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name[3-(dimethylamino)-2,2-dimethylpropyl] 3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate
SMILESCC1=C(C(=O)OCC(C)(C)CN(C)C)C2(O)C(=O)c3ccccc3C2(O)N1
InChIInChI=1S/C20H26N2O5/c1-12-15(17(24)27-11-18(2,3)10-22(4)5)19(25)16(23)13-8-6-7-9-14(13)20(19,26)21-12/h6-9,21,25-26H,10-11H2,1-5H3
InChIKeyTYTLQKCXGQAQSY-UHFFFAOYSA-N
XLogP0.77
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [3-(dimethylamino)-2,2-dimethylpropyl] 3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate with MolForge

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Related Compounds

(4-methoxyphenyl)methyl (3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate
CID 1038399
[(2S)-oxolan-2-yl]methyl (3aS,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate
CID 51707039
(3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carbonitrile
CID 682504
ethyl 3a,8b-dihydroxy-4-oxo-2-(trifluoromethyl)indeno[1,2-b]furan-3-carboxylate
CID 2828335
ethyl (3aS,8bR)-3a,8b-dihydroxy-4-oxo-2-(trifluoromethyl)indeno[1,2-b]furan-3-carboxylate
CID 40500350
(4bR,9bR)-4b,7,9b-trihydroxy-8-methoxy-5H-indeno[1,2-b]indol-10-one
CID 11077411
5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(2,6-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70042052
(3aS,8bR)-3a,8b-dihydroxy-2-sulfanylidene-1,3-dihydroindeno[1,2-d]imidazol-4-one
CID 682274
2-amino-4a,9b-dihydroxy-3-methyl-5-oxo-1,4-dihydroindeno[1,2-d]pyrimidin-3-ium-4-carboxylic acid
CID 139216585
6-tert-butyl-4b,9b-dihydroxyindeno[1,2-b][1]benzofuran-10-one
CID 71488536
ethyl 9-hydroxyfluorene-9-carboxylate
CID 139070715
N-(4b,10a-dihydroxy-8-methyl-11-oxo-5,10-dihydroindeno[1,2-b]quinoxalin-7-yl)-2-methylpropanamide
CID 4894667

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)-2,2-dimethylpropyl] 3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate?
The IUPAC name of [3-(dimethylamino)-2,2-dimethylpropyl] 3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate (CID 5137967) is [3-(dimethylamino)-2,2-dimethylpropyl] 3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate.
What is the SMILES notation for [3-(dimethylamino)-2,2-dimethylpropyl] 3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate?
The canonical SMILES for [3-(dimethylamino)-2,2-dimethylpropyl] 3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate is CC1=C(C(=O)OCC(C)(C)CN(C)C)C2(O)C(=O)c3ccccc3C2(O)N1.
What is the InChIKey of [3-(dimethylamino)-2,2-dimethylpropyl] 3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate?
The InChIKey is TYTLQKCXGQAQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-12-15(17(24)27-11-18(2,3)10-22(4)5)19(25)16(23)13-8-6-7-9-14(13)20(19,26)21-12/h6-9,21,25-26H,10-11H2,1-5H3.
What are the key properties of [3-(dimethylamino)-2,2-dimethylpropyl] 3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate?
[3-(dimethylamino)-2,2-dimethylpropyl] 3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)-2,2-dimethylpropyl] 3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate is sourced from PubChem (CID 5137967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).