(1R)-2-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-1-methyl-1,3-dihydroisoindole;2-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-1-methyl-1,3-dihydroisoindole;methyl (1S,15R,18S,19S,20S)-18-methyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;methyl (1S,15S,18S,19R,20S)-18-methyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

C72H92N8O4 — CID 158617035

About (1R)-2-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-1-methyl-1,3-dihydroisoindole;2-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-1-methyl-1,3-dihydroisoindole;methyl (1S,15R,18S,19S,20S)-18-methyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;methyl (1S,15S,18S,19R,20S)-18-methyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

(1R)-2-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-1-methyl-1,3-dihydroisoindole;2-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-1-methyl-1,3-dihydroisoindole;methyl (1S,15R,18S,19S,20S)-18-methyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;methyl (1S,15S,18S,19R,20S)-18-methyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate (PubChem CID 158617035) has the molecular formula C72H92N8O4 and a molecular weight of 1133.58 g/mol. Its IUPAC name is (1R)-2-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-1-methyl-1,3-dihydroisoindole;2-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-1-methyl-1,3-dihydroisoindole;methyl (1S,15R,18S,19S,20S)-18-methyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;methyl (1S,15S,18S,19R,20S)-18-methyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate.

Molecular Properties

• Compound Name: (1R)-2-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-1-methyl-1,3-dihydroisoindole;2-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-1-methyl-1,3-dihydroisoindole;methyl (1S,15R,18S,19S,20S)-18-methyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;methyl (1S,15S,18S,19R,20S)-18-methyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
• PubChem CID: 158617035
• Molecular Formula: C72H92N8O4
• Molecular Weight: 1133.58 g/mol
• Exact Mass: 1132.72
• IUPAC Name: (1R)-2-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-1-methyl-1,3-dihydroisoindole;2-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-1-methyl-1,3-dihydroisoindole;methyl (1S,15R,18S,19S,20S)-18-methyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;methyl (1S,15S,18S,19R,20S)-18-methyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
• SMILES: CC1c2ccccc2CN1CC1=NCCC1.COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1C.COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2CC[C@@H]1C.C[C@@H]1c2ccccc2CN1CC1=NCCC1
• InChI: InChI=1S/2C22H28N2O2.2C14H18N2/c2*1-13-7-8-14-12-24-10-9-16-15-5-3-4-6-18(15)23-21(16)19(24)11-17(14)20(13)22(25)26-2;2*1-11-14-7-3-2-5-12(14)9-16(11)10-13-6-4-8-15-13/h2*3-6,13-14,17,19-20,23H,7-12H2,1-2H3;2*2-3,5,7,11H,4,6,8-10H2,1H3/t13-,14+,17-,19-,20+;13-,14-,17-,19-,20-;11-;/m001./s1
• InChIKey: HXNCUYQYOJBATP-PRSMNNHHSA-N
• XLogP: 13.44
• TPSA: 121.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1133.58
LogP ≤ 5	13.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R)-2-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-1-methyl-1,3-dihydroisoindole;2-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-1-methyl-1,3-dihydroisoindole;methyl (1S,15R,18S,19S,20S)-18-methyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;methyl (1S,15S,18S,19R,20S)-18-methyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate?

The IUPAC name of (1R)-2-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-1-methyl-1,3-dihydroisoindole;2-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-1-methyl-1,3-dihydroisoindole;methyl (1S,15R,18S,19S,20S)-18-methyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;methyl (1S,15S,18S,19R,20S)-18-methyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate (CID 158617035) is (1R)-2-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-1-methyl-1,3-dihydroisoindole;2-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-1-methyl-1,3-dihydroisoindole;methyl (1S,15R,18S,19S,20S)-18-methyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;methyl (1S,15S,18S,19R,20S)-18-methyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate.

What is the SMILES notation for (1R)-2-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-1-methyl-1,3-dihydroisoindole;2-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-1-methyl-1,3-dihydroisoindole;methyl (1S,15R,18S,19S,20S)-18-methyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;methyl (1S,15S,18S,19R,20S)-18-methyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate?

The canonical SMILES for (1R)-2-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-1-methyl-1,3-dihydroisoindole;2-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-1-methyl-1,3-dihydroisoindole;methyl (1S,15R,18S,19S,20S)-18-methyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;methyl (1S,15S,18S,19R,20S)-18-methyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate is CC1c2ccccc2CN1CC1=NCCC1.COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1C.COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2CC[C@@H]1C.C[C@@H]1c2ccccc2CN1CC1=NCCC1.

What is the InChIKey of (1R)-2-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-1-methyl-1,3-dihydroisoindole;2-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-1-methyl-1,3-dihydroisoindole;methyl (1S,15R,18S,19S,20S)-18-methyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;methyl (1S,15S,18S,19R,20S)-18-methyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate?

The InChIKey is HXNCUYQYOJBATP-PRSMNNHHSA-N. The full InChI is InChI=1S/2C22H28N2O2.2C14H18N2/c2*1-13-7-8-14-12-24-10-9-16-15-5-3-4-6-18(15)23-21(16)19(24)11-17(14)20(13)22(25)26-2;2*1-11-14-7-3-2-5-12(14)9-16(11)10-13-6-4-8-15-13/h2*3-6,13-14,17,19-20,23H,7-12H2,1-2H3;2*2-3,5,7,11H,4,6,8-10H2,1H3/t13-,14+,17-,19-,20+;13-,14-,17-,19-,20-;11-;/m001./s1.

What are the key properties of (1R)-2-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-1-methyl-1,3-dihydroisoindole;2-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-1-methyl-1,3-dihydroisoindole;methyl (1S,15R,18S,19S,20S)-18-methyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;methyl (1S,15S,18S,19R,20S)-18-methyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate?

(1R)-2-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-1-methyl-1,3-dihydroisoindole;2-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-1-methyl-1,3-dihydroisoindole;methyl (1S,15R,18S,19S,20S)-18-methyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;methyl (1S,15S,18S,19R,20S)-18-methyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate has a molecular weight of 1133.58 g/mol, XLogP of 13.44, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-2-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-1-methyl-1,3-dihydroisoindole;2-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-1-methyl-1,3-dihydroisoindole;methyl (1S,15R,18S,19S,20S)-18-methyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;methyl (1S,15S,18S,19R,20S)-18-methyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate is sourced from PubChem (CID 158617035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).