bis((2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid);2,3-dihydroxybutanedioic acid

C24H40N2O10 — CID 11398216

IUPACbis((2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid);2,3-dihydroxybutanedioic acid
SMILESCN1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21.CN1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/2C10H17NO2.C4H6O6/c2*1-11-8-5-3-2-4-7(8)6-9(11)10(12)13;5-1(3(7)8)2(6)4(9)10/h2*7-9H,2-6H2,1H3,(H,12,13);1-2,5-6H,(H,7,8)(H,9,10)/t2*7-,8-,9-;/m00./s1
InChIKeyNAMJFASIRXTSPM-QEABYHEOSA-N
MW516.59 g/mol
LogP0.55
Rot. Bonds5

About bis((2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid);2,3-dihydroxybutanedioic acid

bis((2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid);2,3-dihydroxybutanedioic acid (PubChem CID 11398216) has the molecular formula C24H40N2O10 and a molecular weight of 516.59 g/mol. Its IUPAC name is bis((2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid);2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Namebis((2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid);2,3-dihydroxybutanedioic acid
PubChem CID11398216
Molecular FormulaC24H40N2O10
Molecular Weight516.59 g/mol
Exact Mass516.27
IUPAC Namebis((2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid);2,3-dihydroxybutanedioic acid
SMILESCN1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21.CN1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/2C10H17NO2.C4H6O6/c2*1-11-8-5-3-2-4-7(8)6-9(11)10(12)13;5-1(3(7)8)2(6)4(9)10/h2*7-9H,2-6H2,1H3,(H,12,13);1-2,5-6H,(H,7,8)(H,9,10)/t2*7-,8-,9-;/m00./s1
InChIKeyNAMJFASIRXTSPM-QEABYHEOSA-N
XLogP0.55
TPSA196.14 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 50.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3aR,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 11286855
1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471931
(4aR,8aS,9aS,10aS)-10-methyl-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-acridine
CID 100964186
2-methyl-1-(1-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl)propan-1-one
CID 170366889
1-(3-methylbutyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469501
1-cyclopentyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66470314
1-(2,2-dimethylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16771274
1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 59450731
2,2-dimethyl-1-(1-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl)propan-1-one
CID 169320620
(2S,3aS,7aS)-1-methyl-N-methylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 11368976
1-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-2-carboxylic acid
CID 83817362
(2S)-1-[(2S)-2-aminopropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 13146116

Frequently Asked Questions

What is the IUPAC name of bis((2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid);2,3-dihydroxybutanedioic acid?
The IUPAC name of bis((2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid);2,3-dihydroxybutanedioic acid (CID 11398216) is bis((2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid);2,3-dihydroxybutanedioic acid.
What is the SMILES notation for bis((2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid);2,3-dihydroxybutanedioic acid?
The canonical SMILES for bis((2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid);2,3-dihydroxybutanedioic acid is CN1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21.CN1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of bis((2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid);2,3-dihydroxybutanedioic acid?
The InChIKey is NAMJFASIRXTSPM-QEABYHEOSA-N. The full InChI is InChI=1S/2C10H17NO2.C4H6O6/c2*1-11-8-5-3-2-4-7(8)6-9(11)10(12)13;5-1(3(7)8)2(6)4(9)10/h2*7-9H,2-6H2,1H3,(H,12,13);1-2,5-6H,(H,7,8)(H,9,10)/t2*7-,8-,9-;/m00./s1.
What are the key properties of bis((2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid);2,3-dihydroxybutanedioic acid?
bis((2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid);2,3-dihydroxybutanedioic acid has a molecular weight of 516.59 g/mol, XLogP of 0.55, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid);2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 11398216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).