methyl 6-[(3aS,6aR)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methylindole-3-carboxylate

C31H31Cl2N3O4 — CID 134400316

About methyl 6-[(3aS,6aR)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methylindole-3-carboxylate

methyl 6-[(3aS,6aR)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methylindole-3-carboxylate (PubChem CID 134400316) has the molecular formula C31H31Cl2N3O4 and a molecular weight of 580.51 g/mol. Its IUPAC name is methyl 6-[(3aS,6aR)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methylindole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[(3aS,6aR)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methylindole-3-carboxylate
• PubChem CID: 134400316
• Molecular Formula: C31H31Cl2N3O4
• Molecular Weight: 580.51 g/mol
• Exact Mass: 579.17
• IUPAC Name: methyl 6-[(3aS,6aR)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methylindole-3-carboxylate
• SMILES: COC(=O)c1cn(C)c2cc(N3C[C@H]4CC(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C[C@H]4C3)ccc12
• InChI: InChI=1S/C31H31Cl2N3O4/c1-35-15-23(31(37)38-2)22-9-8-20(12-27(22)35)36-13-18-10-21(11-19(18)14-36)39-16-24-29(34-40-30(24)17-6-7-17)28-25(32)4-3-5-26(28)33/h3-5,8-9,12,15,17-19,21H,6-7,10-11,13-14,16H2,1-2H3/t18-,19+,21?
• InChIKey: UKWRHJIAMCGMQS-PMSBKCLSSA-N
• XLogP: 7.24
• TPSA: 69.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.51
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3aS,6aR)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methylindole-3-carboxylate?

The IUPAC name of methyl 6-[(3aS,6aR)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methylindole-3-carboxylate (CID 134400316) is methyl 6-[(3aS,6aR)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methylindole-3-carboxylate.

What is the SMILES notation for methyl 6-[(3aS,6aR)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methylindole-3-carboxylate?

The canonical SMILES for methyl 6-[(3aS,6aR)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methylindole-3-carboxylate is COC(=O)c1cn(C)c2cc(N3C[C@H]4CC(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C[C@H]4C3)ccc12.

What is the InChIKey of methyl 6-[(3aS,6aR)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methylindole-3-carboxylate?

The InChIKey is UKWRHJIAMCGMQS-PMSBKCLSSA-N. The full InChI is InChI=1S/C31H31Cl2N3O4/c1-35-15-23(31(37)38-2)22-9-8-20(12-27(22)35)36-13-18-10-21(11-19(18)14-36)39-16-24-29(34-40-30(24)17-6-7-17)28-25(32)4-3-5-26(28)33/h3-5,8-9,12,15,17-19,21H,6-7,10-11,13-14,16H2,1-2H3/t18-,19+,21?.

What are the key properties of methyl 6-[(3aS,6aR)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methylindole-3-carboxylate?

methyl 6-[(3aS,6aR)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methylindole-3-carboxylate has a molecular weight of 580.51 g/mol, XLogP of 7.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[(3aS,6aR)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methylindole-3-carboxylate is sourced from PubChem (CID 134400316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).