(6aS)-3-[5-[3-[bis(1H-indol-3-yl)methyl]phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C41H40N4O4 — CID 56835158

About (6aS)-3-[5-[3-[bis(1H-indol-3-yl)methyl]phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-3-[5-[3-[bis(1H-indol-3-yl)methyl]phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 56835158) has the molecular formula C41H40N4O4 and a molecular weight of 652.80 g/mol. Its IUPAC name is (6aS)-3-[5-[3-[bis(1H-indol-3-yl)methyl]phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-3-[5-[3-[bis(1H-indol-3-yl)methyl]phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 56835158
• Molecular Formula: C41H40N4O4
• Molecular Weight: 652.80 g/mol
• Exact Mass: 652.30
• IUPAC Name: (6aS)-3-[5-[3-[bis(1H-indol-3-yl)methyl]phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: COc1cc2c(cc1OCCCCCOc1cccc(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c1)N=C[C@@H]1CCCN1C2=O
• InChI: InChI=1S/C41H40N4O4/c1-47-38-22-32-37(42-24-28-12-10-18-45(28)41(32)46)23-39(38)49-20-8-2-7-19-48-29-13-9-11-27(21-29)40(33-25-43-35-16-5-3-14-30(33)35)34-26-44-36-17-6-4-15-31(34)36/h3-6,9,11,13-17,21-26,28,40,43-44H,2,7-8,10,12,18-20H2,1H3/t28-/m0/s1
• InChIKey: SBZLICHZUVZLMO-NDEPHWFRSA-N
• XLogP: 8.79
• TPSA: 91.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.80
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[5-[3-[bis(1H-indol-3-yl)methyl]phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of (6aS)-3-[5-[3-[bis(1H-indol-3-yl)methyl]phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 56835158) is (6aS)-3-[5-[3-[bis(1H-indol-3-yl)methyl]phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for (6aS)-3-[5-[3-[bis(1H-indol-3-yl)methyl]phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for (6aS)-3-[5-[3-[bis(1H-indol-3-yl)methyl]phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OCCCCCOc1cccc(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c1)N=C[C@@H]1CCCN1C2=O.

What is the InChIKey of (6aS)-3-[5-[3-[bis(1H-indol-3-yl)methyl]phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is SBZLICHZUVZLMO-NDEPHWFRSA-N. The full InChI is InChI=1S/C41H40N4O4/c1-47-38-22-32-37(42-24-28-12-10-18-45(28)41(32)46)23-39(38)49-20-8-2-7-19-48-29-13-9-11-27(21-29)40(33-25-43-35-16-5-3-14-30(33)35)34-26-44-36-17-6-4-15-31(34)36/h3-6,9,11,13-17,21-26,28,40,43-44H,2,7-8,10,12,18-20H2,1H3/t28-/m0/s1.

What are the key properties of (6aS)-3-[5-[3-[bis(1H-indol-3-yl)methyl]phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

(6aS)-3-[5-[3-[bis(1H-indol-3-yl)methyl]phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 652.80 g/mol, XLogP of 8.79, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[5-[3-[bis(1H-indol-3-yl)methyl]phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 56835158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).