[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl-[2-[5-(cyclopropylmethyl)-4-phenylcyclopenta-1,3-dien-1-yl]-1-methyl-1H-inden-5-yl]methanone

C95H104N10O3 — CID 163604669

About [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl-[2-[5-(cyclopropylmethyl)-4-phenylcyclopenta-1,3-dien-1-yl]-1-methyl-1H-inden-5-yl]methanone

[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl-[2-[5-(cyclopropylmethyl)-4-phenylcyclopenta-1,3-dien-1-yl]-1-methyl-1H-inden-5-yl]methanone (PubChem CID 163604669) has the molecular formula C95H104N10O3 and a molecular weight of 1433.94 g/mol. Its IUPAC name is [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl-[2-[5-(cyclopropylmethyl)-4-phenylcyclopenta-1,3-dien-1-yl]-1-methyl-1H-inden-5-yl]methanone.

Molecular Properties

• Compound Name: [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl-[2-[5-(cyclopropylmethyl)-4-phenylcyclopenta-1,3-dien-1-yl]-1-methyl-1H-inden-5-yl]methanone
• PubChem CID: 163604669
• Molecular Formula: C95H104N10O3
• Molecular Weight: 1433.94 g/mol
• Exact Mass: 1432.83
• IUPAC Name: [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl-[2-[5-(cyclopropylmethyl)-4-phenylcyclopenta-1,3-dien-1-yl]-1-methyl-1H-inden-5-yl]methanone
• SMILES: CC1C(C2=CC=C(c3ccccc3)C2CC2CC2)=Cc2cc(C(=O)C3CCC4CCCC4C3)ccc21.Cn1c(-c2ccc(-c3ccccc3)n2CC2CC2)nc2cc(C(=O)N3CC[C@@H]4CCN[C@@H]4C3)ccc21.Cn1c(-c2ccc(-c3ccccc3)n2CC2CC2)nc2cc(C(=O)N3CC[C@H]4CCN[C@H]4C3)ccc21
• InChI: InChI=1S/C35H38O.2C30H33N5O/c1-22-30-15-14-28(35(36)27-13-12-24-8-5-9-26(24)19-27)20-29(30)21-33(22)32-17-16-31(25-6-3-2-4-7-25)34(32)18-23-10-11-23;2*1-33-27-10-9-23(30(36)34-16-14-21-13-15-31-25(21)19-34)17-24(27)32-29(33)28-12-11-26(22-5-3-2-4-6-22)35(28)18-20-7-8-20/h2-4,6-7,14-17,20-24,26-27,34H,5,8-13,18-19H2,1H3;2*2-6,9-12,17,20-21,25,31H,7-8,13-16,18-19H2,1H3/t;2*21-,25+/m.10/s1
• InChIKey: HASDVTNCDAVPRE-NTVLCLLVSA-N
• XLogP: 18.91
• TPSA: 127.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1433.94
LogP ≤ 5	18.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl-[2-[5-(cyclopropylmethyl)-4-phenylcyclopenta-1,3-dien-1-yl]-1-methyl-1H-inden-5-yl]methanone?

The IUPAC name of [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl-[2-[5-(cyclopropylmethyl)-4-phenylcyclopenta-1,3-dien-1-yl]-1-methyl-1H-inden-5-yl]methanone (CID 163604669) is [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl-[2-[5-(cyclopropylmethyl)-4-phenylcyclopenta-1,3-dien-1-yl]-1-methyl-1H-inden-5-yl]methanone.

What is the SMILES notation for [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl-[2-[5-(cyclopropylmethyl)-4-phenylcyclopenta-1,3-dien-1-yl]-1-methyl-1H-inden-5-yl]methanone?

The canonical SMILES for [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl-[2-[5-(cyclopropylmethyl)-4-phenylcyclopenta-1,3-dien-1-yl]-1-methyl-1H-inden-5-yl]methanone is CC1C(C2=CC=C(c3ccccc3)C2CC2CC2)=Cc2cc(C(=O)C3CCC4CCCC4C3)ccc21.Cn1c(-c2ccc(-c3ccccc3)n2CC2CC2)nc2cc(C(=O)N3CC[C@@H]4CCN[C@@H]4C3)ccc21.Cn1c(-c2ccc(-c3ccccc3)n2CC2CC2)nc2cc(C(=O)N3CC[C@H]4CCN[C@H]4C3)ccc21.

What is the InChIKey of [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl-[2-[5-(cyclopropylmethyl)-4-phenylcyclopenta-1,3-dien-1-yl]-1-methyl-1H-inden-5-yl]methanone?

The InChIKey is HASDVTNCDAVPRE-NTVLCLLVSA-N. The full InChI is InChI=1S/C35H38O.2C30H33N5O/c1-22-30-15-14-28(35(36)27-13-12-24-8-5-9-26(24)19-27)20-29(30)21-33(22)32-17-16-31(25-6-3-2-4-7-25)34(32)18-23-10-11-23;2*1-33-27-10-9-23(30(36)34-16-14-21-13-15-31-25(21)19-34)17-24(27)32-29(33)28-12-11-26(22-5-3-2-4-6-22)35(28)18-20-7-8-20/h2-4,6-7,14-17,20-24,26-27,34H,5,8-13,18-19H2,1H3;2*2-6,9-12,17,20-21,25,31H,7-8,13-16,18-19H2,1H3/t;2*21-,25+/m.10/s1.

What are the key properties of [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl-[2-[5-(cyclopropylmethyl)-4-phenylcyclopenta-1,3-dien-1-yl]-1-methyl-1H-inden-5-yl]methanone?

[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl-[2-[5-(cyclopropylmethyl)-4-phenylcyclopenta-1,3-dien-1-yl]-1-methyl-1H-inden-5-yl]methanone has a molecular weight of 1433.94 g/mol, XLogP of 18.91, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;[(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl-[2-[5-(cyclopropylmethyl)-4-phenylcyclopenta-1,3-dien-1-yl]-1-methyl-1H-inden-5-yl]methanone is sourced from PubChem (CID 163604669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).