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

C40H38N4O4 — CID 57400605

IUPAC(6aS)-3-[4-[3-[bis(1H-indol-3-yl)methyl]phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OCCCCOc1cccc(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C40H38N4O4/c1-46-37-21-31-36(41-23-27-11-9-17-44(27)40(31)45)22-38(37)48-19-7-6-18-47-28-12-8-10-26(20-28)39(32-24-42-34-15-4-2-13-29(32)34)33-25-43-35-16-5-3-14-30(33)35/h2-5,8,10,12-16,20-25,27,39,42-43H,6-7,9,11,17-19H2,1H3/t27-/m0/s1
InChIKeyQWSMXGZXMNOTKV-MHZLTWQESA-N
MW638.77 g/mol
LogP8.40
Rot. Bonds11

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

(6aS)-3-[4-[3-[bis(1H-indol-3-yl)methyl]phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 57400605) has the molecular formula C40H38N4O4 and a molecular weight of 638.77 g/mol. Its IUPAC name is (6aS)-3-[4-[3-[bis(1H-indol-3-yl)methyl]phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-3-[4-[3-[bis(1H-indol-3-yl)methyl]phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID57400605
Molecular FormulaC40H38N4O4
Molecular Weight638.77 g/mol
Exact Mass638.29
IUPAC Name(6aS)-3-[4-[3-[bis(1H-indol-3-yl)methyl]phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OCCCCOc1cccc(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C40H38N4O4/c1-46-37-21-31-36(41-23-27-11-9-17-44(27)40(31)45)22-38(37)48-19-7-6-18-47-28-12-8-10-26(20-28)39(32-24-42-34-15-4-2-13-29(32)34)33-25-43-35-16-5-3-14-30(33)35/h2-5,8,10,12-16,20-25,27,39,42-43H,6-7,9,11,17-19H2,1H3/t27-/m0/s1
InChIKeyQWSMXGZXMNOTKV-MHZLTWQESA-N
XLogP8.40
TPSA91.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.77
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[4-[3-[bis(1H-indol-3-yl)methyl]phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-3-[4-[3-[bis(1H-indol-3-yl)methyl]phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 57400605) is (6aS)-3-[4-[3-[bis(1H-indol-3-yl)methyl]phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-3-[4-[3-[bis(1H-indol-3-yl)methyl]phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-3-[4-[3-[bis(1H-indol-3-yl)methyl]phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OCCCCOc1cccc(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c1)N=C[C@@H]1CCCN1C2=O.
What is the InChIKey of (6aS)-3-[4-[3-[bis(1H-indol-3-yl)methyl]phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is QWSMXGZXMNOTKV-MHZLTWQESA-N. The full InChI is InChI=1S/C40H38N4O4/c1-46-37-21-31-36(41-23-27-11-9-17-44(27)40(31)45)22-38(37)48-19-7-6-18-47-28-12-8-10-26(20-28)39(32-24-42-34-15-4-2-13-29(32)34)33-25-43-35-16-5-3-14-30(33)35/h2-5,8,10,12-16,20-25,27,39,42-43H,6-7,9,11,17-19H2,1H3/t27-/m0/s1.
What are the key properties of (6aS)-3-[4-[3-[bis(1H-indol-3-yl)methyl]phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-3-[4-[3-[bis(1H-indol-3-yl)methyl]phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 638.77 g/mol, XLogP of 8.40, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-[4-[3-[bis(1H-indol-3-yl)methyl]phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 57400605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).