(3R,3aR,6aS)-1-[[3-(4-chlorophenyl)phenyl]methyl]-3-[(1S)-1-hydroxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R,5R)-2-[[3-(4-chlorophenyl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide;2-(1H-indol-3-yl)ethanamine;methane

C62H72Cl2N6O8 — CID 158975767

About (3R,3aR,6aS)-1-[[3-(4-chlorophenyl)phenyl]methyl]-3-[(1S)-1-hydroxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R,5R)-2-[[3-(4-chlorophenyl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide;2-(1H-indol-3-yl)ethanamine;methane

(3R,3aR,6aS)-1-[[3-(4-chlorophenyl)phenyl]methyl]-3-[(1S)-1-hydroxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R,5R)-2-[[3-(4-chlorophenyl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide;2-(1H-indol-3-yl)ethanamine;methane (PubChem CID 158975767) has the molecular formula C62H72Cl2N6O8 and a molecular weight of 1100.20 g/mol. Its IUPAC name is (3R,3aR,6aS)-1-[[3-(4-chlorophenyl)phenyl]methyl]-3-[(1S)-1-hydroxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R,5R)-2-[[3-(4-chlorophenyl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide;2-(1H-indol-3-yl)ethanamine;methane.

Molecular Properties

• Compound Name: (3R,3aR,6aS)-1-[[3-(4-chlorophenyl)phenyl]methyl]-3-[(1S)-1-hydroxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R,5R)-2-[[3-(4-chlorophenyl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide;2-(1H-indol-3-yl)ethanamine;methane
• PubChem CID: 158975767
• Molecular Formula: C62H72Cl2N6O8
• Molecular Weight: 1100.20 g/mol
• Exact Mass: 1098.48
• IUPAC Name: (3R,3aR,6aS)-1-[[3-(4-chlorophenyl)phenyl]methyl]-3-[(1S)-1-hydroxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R,5R)-2-[[3-(4-chlorophenyl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide;2-(1H-indol-3-yl)ethanamine;methane
• SMILES: C.C.C[C@H](O)[C@@H]1ON(Cc2cccc(-c3ccc(Cl)cc3)c2)[C@@H]2C(=O)OC[C@H]12.C[C@H](O)[C@@H]1ON(Cc2cccc(-c3ccc(Cl)cc3)c2)[C@H](C(=O)NCCc2c[nH]c3ccccc23)[C@@H]1CO.NCCc1c[nH]c2ccccc12
• InChI: InChI=1S/C30H32ClN3O4.C20H20ClNO4.C10H12N2.2CH4/c1-19(36)29-26(18-35)28(30(37)32-14-13-23-16-33-27-8-3-2-7-25(23)27)34(38-29)17-20-5-4-6-22(15-20)21-9-11-24(31)12-10-21;1-12(23)19-17-11-25-20(24)18(17)22(26-19)10-13-3-2-4-15(9-13)14-5-7-16(21)8-6-14;11-6-5-8-7-12-10-4-2-1-3-9(8)10;;/h2-12,15-16,19,26,28-29,33,35-36H,13-14,17-18H2,1H3,(H,32,37);2-9,12,17-19,23H,10-11H2,1H3;1-4,7,12H,5-6,11H2;2*1H4/t19-,26-,28-,29-;12-,17-,18-,19-;;;/m00.../s1
• InChIKey: JOJIPZJKFXFMNJ-NQBGSNKKSA-N
• XLogP: 10.31
• TPSA: 198.63 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1100.20
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aS)-1-[[3-(4-chlorophenyl)phenyl]methyl]-3-[(1S)-1-hydroxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R,5R)-2-[[3-(4-chlorophenyl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide;2-(1H-indol-3-yl)ethanamine;methane?

The IUPAC name of (3R,3aR,6aS)-1-[[3-(4-chlorophenyl)phenyl]methyl]-3-[(1S)-1-hydroxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R,5R)-2-[[3-(4-chlorophenyl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide;2-(1H-indol-3-yl)ethanamine;methane (CID 158975767) is (3R,3aR,6aS)-1-[[3-(4-chlorophenyl)phenyl]methyl]-3-[(1S)-1-hydroxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R,5R)-2-[[3-(4-chlorophenyl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide;2-(1H-indol-3-yl)ethanamine;methane.

What is the SMILES notation for (3R,3aR,6aS)-1-[[3-(4-chlorophenyl)phenyl]methyl]-3-[(1S)-1-hydroxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R,5R)-2-[[3-(4-chlorophenyl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide;2-(1H-indol-3-yl)ethanamine;methane?

The canonical SMILES for (3R,3aR,6aS)-1-[[3-(4-chlorophenyl)phenyl]methyl]-3-[(1S)-1-hydroxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R,5R)-2-[[3-(4-chlorophenyl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide;2-(1H-indol-3-yl)ethanamine;methane is C.C.C[C@H](O)[C@@H]1ON(Cc2cccc(-c3ccc(Cl)cc3)c2)[C@@H]2C(=O)OC[C@H]12.C[C@H](O)[C@@H]1ON(Cc2cccc(-c3ccc(Cl)cc3)c2)[C@H](C(=O)NCCc2c[nH]c3ccccc23)[C@@H]1CO.NCCc1c[nH]c2ccccc12.

What is the InChIKey of (3R,3aR,6aS)-1-[[3-(4-chlorophenyl)phenyl]methyl]-3-[(1S)-1-hydroxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R,5R)-2-[[3-(4-chlorophenyl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide;2-(1H-indol-3-yl)ethanamine;methane?

The InChIKey is JOJIPZJKFXFMNJ-NQBGSNKKSA-N. The full InChI is InChI=1S/C30H32ClN3O4.C20H20ClNO4.C10H12N2.2CH4/c1-19(36)29-26(18-35)28(30(37)32-14-13-23-16-33-27-8-3-2-7-25(23)27)34(38-29)17-20-5-4-6-22(15-20)21-9-11-24(31)12-10-21;1-12(23)19-17-11-25-20(24)18(17)22(26-19)10-13-3-2-4-15(9-13)14-5-7-16(21)8-6-14;11-6-5-8-7-12-10-4-2-1-3-9(8)10;;/h2-12,15-16,19,26,28-29,33,35-36H,13-14,17-18H2,1H3,(H,32,37);2-9,12,17-19,23H,10-11H2,1H3;1-4,7,12H,5-6,11H2;2*1H4/t19-,26-,28-,29-;12-,17-,18-,19-;;;/m00.../s1.

What are the key properties of (3R,3aR,6aS)-1-[[3-(4-chlorophenyl)phenyl]methyl]-3-[(1S)-1-hydroxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R,5R)-2-[[3-(4-chlorophenyl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide;2-(1H-indol-3-yl)ethanamine;methane?

(3R,3aR,6aS)-1-[[3-(4-chlorophenyl)phenyl]methyl]-3-[(1S)-1-hydroxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R,5R)-2-[[3-(4-chlorophenyl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide;2-(1H-indol-3-yl)ethanamine;methane has a molecular weight of 1100.20 g/mol, XLogP of 10.31, 15 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aS)-1-[[3-(4-chlorophenyl)phenyl]methyl]-3-[(1S)-1-hydroxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R,5R)-2-[[3-(4-chlorophenyl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide;2-(1H-indol-3-yl)ethanamine;methane is sourced from PubChem (CID 158975767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).