methyl 1-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C27H32N2O7 — CID 55513605

IUPACmethyl 1-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1C(=O)c1ccc(OCC(=O)Nc2ccccc2OC)c(OC)c1
InChIInChI=1S/C27H32N2O7/c1-33-22-11-7-5-9-19(22)28-25(30)16-36-23-13-12-18(15-24(23)34-2)26(31)29-20-10-6-4-8-17(20)14-21(29)27(32)35-3/h5,7,9,11-13,15,17,20-21H,4,6,8,10,14,16H2,1-3H3,(H,28,30)
InChIKeyYMBOWORQKHIDLC-UHFFFAOYSA-N
MW496.56 g/mol
LogP3.67
Rot. Bonds8

About methyl 1-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl 1-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 55513605) has the molecular formula C27H32N2O7 and a molecular weight of 496.56 g/mol. Its IUPAC name is methyl 1-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID55513605
Molecular FormulaC27H32N2O7
Molecular Weight496.56 g/mol
Exact Mass496.22
IUPAC Namemethyl 1-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1C(=O)c1ccc(OCC(=O)Nc2ccccc2OC)c(OC)c1
InChIInChI=1S/C27H32N2O7/c1-33-22-11-7-5-9-19(22)28-25(30)16-36-23-13-12-18(15-24(23)34-2)26(31)29-20-10-6-4-8-17(20)14-21(29)27(32)35-3/h5,7,9,11-13,15,17,20-21H,4,6,8,10,14,16H2,1-3H3,(H,28,30)
InChIKeyYMBOWORQKHIDLC-UHFFFAOYSA-N
XLogP3.67
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate with MolForge

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Related Compounds

2-[4-(azetidine-1-carbonyl)-2-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide
CID 17439322
N-(2-methoxyphenyl)-2-[2-methoxy-4-(2-pyridin-4-ylazepane-1-carbonyl)phenoxy]acetamide
CID 55764627
methyl (2S,3aS,7aS)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11162004
N-benzyl-3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzamide
CID 9114511
[(3R)-2-oxooxolan-3-yl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 7634049
3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 9169667
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzamide
CID 46559779
methyl 1-[2-(2-nitrophenoxy)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 55513767
N-[2-(benzylamino)-2-oxoethyl]-3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzamide
CID 55676193
2-hydroxyethyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 32697010
2-[2-methoxy-4-[4-(3-methylphenyl)piperazine-1-carbonyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 46649792
2-[4-bromo-2-[(cyclopentylamino)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 979929

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl 1-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 55513605) is methyl 1-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl 1-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl 1-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)C1CC2CCCCC2N1C(=O)c1ccc(OCC(=O)Nc2ccccc2OC)c(OC)c1.
What is the InChIKey of methyl 1-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is YMBOWORQKHIDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O7/c1-33-22-11-7-5-9-19(22)28-25(30)16-36-23-13-12-18(15-24(23)34-2)26(31)29-20-10-6-4-8-17(20)14-21(29)27(32)35-3/h5,7,9,11-13,15,17,20-21H,4,6,8,10,14,16H2,1-3H3,(H,28,30).
What are the key properties of methyl 1-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl 1-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 496.56 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 55513605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).