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

C42H42N4O4 — CID 57391934

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

(6aS)-3-[6-[4-[bis(1H-indol-3-yl)methyl]phenoxy]hexoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 57391934) has the molecular formula C42H42N4O4 and a molecular weight of 666.82 g/mol. Its IUPAC name is (6aS)-3-[6-[4-[bis(1H-indol-3-yl)methyl]phenoxy]hexoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-3-[6-[4-[bis(1H-indol-3-yl)methyl]phenoxy]hexoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 57391934
• Molecular Formula: C42H42N4O4
• Molecular Weight: 666.82 g/mol
• Exact Mass: 666.32
• IUPAC Name: (6aS)-3-[6-[4-[bis(1H-indol-3-yl)methyl]phenoxy]hexoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: COc1cc2c(cc1OCCCCCCOc1ccc(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)cc1)N=C[C@@H]1CCCN1C2=O
• InChI: InChI=1S/C42H42N4O4/c1-48-39-23-33-38(43-25-29-11-10-20-46(29)42(33)47)24-40(39)50-22-9-3-2-8-21-49-30-18-16-28(17-19-30)41(34-26-44-36-14-6-4-12-31(34)36)35-27-45-37-15-7-5-13-32(35)37/h4-7,12-19,23-27,29,41,44-45H,2-3,8-11,20-22H2,1H3/t29-/m0/s1
• InChIKey: SBDPXDZASPKTHS-LJAQVGFWSA-N
• XLogP: 9.18
• TPSA: 91.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.82
LogP ≤ 5	9.18
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-[6-[4-[bis(1H-indol-3-yl)methyl]phenoxy]hexoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of (6aS)-3-[6-[4-[bis(1H-indol-3-yl)methyl]phenoxy]hexoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 57391934) is (6aS)-3-[6-[4-[bis(1H-indol-3-yl)methyl]phenoxy]hexoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

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

The canonical SMILES for (6aS)-3-[6-[4-[bis(1H-indol-3-yl)methyl]phenoxy]hexoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OCCCCCCOc1ccc(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)cc1)N=C[C@@H]1CCCN1C2=O.

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

The InChIKey is SBDPXDZASPKTHS-LJAQVGFWSA-N. The full InChI is InChI=1S/C42H42N4O4/c1-48-39-23-33-38(43-25-29-11-10-20-46(29)42(33)47)24-40(39)50-22-9-3-2-8-21-49-30-18-16-28(17-19-30)41(34-26-44-36-14-6-4-12-31(34)36)35-27-45-37-15-7-5-13-32(35)37/h4-7,12-19,23-27,29,41,44-45H,2-3,8-11,20-22H2,1H3/t29-/m0/s1.

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

(6aS)-3-[6-[4-[bis(1H-indol-3-yl)methyl]phenoxy]hexoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 666.82 g/mol, XLogP of 9.18, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[6-[4-[bis(1H-indol-3-yl)methyl]phenoxy]hexoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 57391934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).