dimethyl 3-[[(3aS,4S,9aS,9bR)-2-methyl-1,3-dioxo-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindol-4-yl]methyl]-3-[[butyl(phenylcarbamoyl)amino]methyl]-2H-indole-1,5-dicarboxylate

C38H46N4O7 — CID 101144424

IUPACdimethyl 3-[[(3aS,4S,9aS,9bR)-2-methyl-1,3-dioxo-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindol-4-yl]methyl]-3-[[butyl(phenylcarbamoyl)amino]methyl]-2H-indole-1,5-dicarboxylate
SMILESCCCCN(CC1(C[C@H]2C=C3CCCC[C@H]3[C@H]3C(=O)N(C)C(=O)[C@H]32)CN(C(=O)OC)c2ccc(C(=O)OC)cc21)C(=O)Nc1ccccc1
InChIInChI=1S/C38H46N4O7/c1-5-6-18-41(36(46)39-27-13-8-7-9-14-27)22-38(23-42(37(47)49-4)30-17-16-25(20-29(30)38)35(45)48-3)21-26-19-24-12-10-11-15-28(24)32-31(26)33(43)40(2)34(32)44/h7-9,13-14,16-17,19-20,26,28,31-32H,5-6,10-12,15,18,21-23H2,1-4H3,(H,39,46)/t26-,28-,31+,32-,38?/m1/s1
InChIKeyXMZAVZQADUENAL-OMJZGXABSA-N
MW670.81 g/mol
LogP6.00
Rot. Bonds9

About dimethyl 3-[[(3aS,4S,9aS,9bR)-2-methyl-1,3-dioxo-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindol-4-yl]methyl]-3-[[butyl(phenylcarbamoyl)amino]methyl]-2H-indole-1,5-dicarboxylate

dimethyl 3-[[(3aS,4S,9aS,9bR)-2-methyl-1,3-dioxo-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindol-4-yl]methyl]-3-[[butyl(phenylcarbamoyl)amino]methyl]-2H-indole-1,5-dicarboxylate (PubChem CID 101144424) has the molecular formula C38H46N4O7 and a molecular weight of 670.81 g/mol. Its IUPAC name is dimethyl 3-[[(3aS,4S,9aS,9bR)-2-methyl-1,3-dioxo-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindol-4-yl]methyl]-3-[[butyl(phenylcarbamoyl)amino]methyl]-2H-indole-1,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[[(3aS,4S,9aS,9bR)-2-methyl-1,3-dioxo-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindol-4-yl]methyl]-3-[[butyl(phenylcarbamoyl)amino]methyl]-2H-indole-1,5-dicarboxylate
PubChem CID101144424
Molecular FormulaC38H46N4O7
Molecular Weight670.81 g/mol
Exact Mass670.34
IUPAC Namedimethyl 3-[[(3aS,4S,9aS,9bR)-2-methyl-1,3-dioxo-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindol-4-yl]methyl]-3-[[butyl(phenylcarbamoyl)amino]methyl]-2H-indole-1,5-dicarboxylate
SMILESCCCCN(CC1(C[C@H]2C=C3CCCC[C@H]3[C@H]3C(=O)N(C)C(=O)[C@H]32)CN(C(=O)OC)c2ccc(C(=O)OC)cc21)C(=O)Nc1ccccc1
InChIInChI=1S/C38H46N4O7/c1-5-6-18-41(36(46)39-27-13-8-7-9-14-27)22-38(23-42(37(47)49-4)30-17-16-25(20-29(30)38)35(45)48-3)21-26-19-24-12-10-11-15-28(24)32-31(26)33(43)40(2)34(32)44/h7-9,13-14,16-17,19-20,26,28,31-32H,5-6,10-12,15,18,21-23H2,1-4H3,(H,39,46)/t26-,28-,31+,32-,38?/m1/s1
InChIKeyXMZAVZQADUENAL-OMJZGXABSA-N
XLogP6.00
TPSA125.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.81
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dimethyl 3-[[(3aS,4S,9aS,9bR)-2-methyl-1,3-dioxo-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindol-4-yl]methyl]-3-[[butyl(phenylcarbamoyl)amino]methyl]-2H-indole-1,5-dicarboxylate with MolForge

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Related Compounds

ethyl 4-[(2,3-dihydro-1H-indol-1-ylcarbonyl)amino]benzoate
CID 971721
4-[[[(1-Ethyl-2-oxo-6-benzo[cd]indolyl)amino]-oxomethyl]amino]benzoic acid ethyl ester
CID 3239620
Methyl 2-(4-(propylcarbamoyl)phenylcarbamoyl)isoindoline-5-carboxylate
CID 57509896
Ethyl 4-(phthalimidomethylamino)benzoate
CID 707052
methyl 4-{2,5-dioxo-3-[4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidin-1-yl}benzoate
CID 2978866
Methyl 4-(2-cyclohexyl-3-oxo-2,3-dihydro-1H-isoindole-4-amido)benzoate
CID 16020087
US11787802, Example 92
CID 169489660
Ethyl 4-[(2-methyl-1,3-dioxoisoindol-4-yl)methylamino]benzoate
CID 53392515
tert-butyl (2'S,3S)-1-(4-methoxycarbonylphenyl)-2-oxo-2'-propan-2-ylspiro[indole-3,3'-pyrrolidine]-1'-carboxylate
CID 162669818
ethyl 4-[[(3S,3'S,5'R)-5'-isopropyl-3',5-dimethyl-2-oxo-spiro[indoline-3,2'-pyrrolidine]-3'-carbonyl]amino]benzoate
CID 71589296
Methyl 4-[1-(1-acetyl-2,3-dihydro-1H-indol-5-YL)-5-oxopyrrolidine-3-amido]benzoate
CID 53155711
ethyl 3-[(2,4-difluorophenyl)carbamoyl]-1-ethyl-2-oxo-3H-indole-5-carboxylate
CID 13934847

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[[(3aS,4S,9aS,9bR)-2-methyl-1,3-dioxo-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindol-4-yl]methyl]-3-[[butyl(phenylcarbamoyl)amino]methyl]-2H-indole-1,5-dicarboxylate?
The IUPAC name of dimethyl 3-[[(3aS,4S,9aS,9bR)-2-methyl-1,3-dioxo-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindol-4-yl]methyl]-3-[[butyl(phenylcarbamoyl)amino]methyl]-2H-indole-1,5-dicarboxylate (CID 101144424) is dimethyl 3-[[(3aS,4S,9aS,9bR)-2-methyl-1,3-dioxo-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindol-4-yl]methyl]-3-[[butyl(phenylcarbamoyl)amino]methyl]-2H-indole-1,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[[(3aS,4S,9aS,9bR)-2-methyl-1,3-dioxo-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindol-4-yl]methyl]-3-[[butyl(phenylcarbamoyl)amino]methyl]-2H-indole-1,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[[(3aS,4S,9aS,9bR)-2-methyl-1,3-dioxo-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindol-4-yl]methyl]-3-[[butyl(phenylcarbamoyl)amino]methyl]-2H-indole-1,5-dicarboxylate is CCCCN(CC1(C[C@H]2C=C3CCCC[C@H]3[C@H]3C(=O)N(C)C(=O)[C@H]32)CN(C(=O)OC)c2ccc(C(=O)OC)cc21)C(=O)Nc1ccccc1.
What is the InChIKey of dimethyl 3-[[(3aS,4S,9aS,9bR)-2-methyl-1,3-dioxo-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindol-4-yl]methyl]-3-[[butyl(phenylcarbamoyl)amino]methyl]-2H-indole-1,5-dicarboxylate?
The InChIKey is XMZAVZQADUENAL-OMJZGXABSA-N. The full InChI is InChI=1S/C38H46N4O7/c1-5-6-18-41(36(46)39-27-13-8-7-9-14-27)22-38(23-42(37(47)49-4)30-17-16-25(20-29(30)38)35(45)48-3)21-26-19-24-12-10-11-15-28(24)32-31(26)33(43)40(2)34(32)44/h7-9,13-14,16-17,19-20,26,28,31-32H,5-6,10-12,15,18,21-23H2,1-4H3,(H,39,46)/t26-,28-,31+,32-,38?/m1/s1.
What are the key properties of dimethyl 3-[[(3aS,4S,9aS,9bR)-2-methyl-1,3-dioxo-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindol-4-yl]methyl]-3-[[butyl(phenylcarbamoyl)amino]methyl]-2H-indole-1,5-dicarboxylate?
dimethyl 3-[[(3aS,4S,9aS,9bR)-2-methyl-1,3-dioxo-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindol-4-yl]methyl]-3-[[butyl(phenylcarbamoyl)amino]methyl]-2H-indole-1,5-dicarboxylate has a molecular weight of 670.81 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[[(3aS,4S,9aS,9bR)-2-methyl-1,3-dioxo-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindol-4-yl]methyl]-3-[[butyl(phenylcarbamoyl)amino]methyl]-2H-indole-1,5-dicarboxylate is sourced from PubChem (CID 101144424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).