(6aS)-3-[3-[6-acetyl-2-(1-methylindol-3-yl)benzimidazol-1-yl]propoxy]-2-(hydroxymethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C34H33N5O4 — CID 58375613

IUPAC(6aS)-3-[3-[6-acetyl-2-(1-methylindol-3-yl)benzimidazol-1-yl]propoxy]-2-(hydroxymethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCC(=O)c1ccc2nc(-c3cn(C)c4ccccc34)n(CCCOc3cc4c(cc3CO)C(=O)N3CCC[C@H]3C=N4)c2c1
InChIInChI=1S/C34H33N5O4/c1-21(41)22-10-11-28-31(16-22)39(33(36-28)27-19-37(2)30-9-4-3-8-25(27)30)13-6-14-43-32-17-29-26(15-23(32)20-40)34(42)38-12-5-7-24(38)18-35-29/h3-4,8-11,15-19,24,40H,5-7,12-14,20H2,1-2H3/t24-/m0/s1
InChIKeyRFSSDYBRGOLZDQ-DEOSSOPVSA-N
MW575.67 g/mol
LogP5.68
Rot. Bonds8

About (6aS)-3-[3-[6-acetyl-2-(1-methylindol-3-yl)benzimidazol-1-yl]propoxy]-2-(hydroxymethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-3-[3-[6-acetyl-2-(1-methylindol-3-yl)benzimidazol-1-yl]propoxy]-2-(hydroxymethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 58375613) has the molecular formula C34H33N5O4 and a molecular weight of 575.67 g/mol. Its IUPAC name is (6aS)-3-[3-[6-acetyl-2-(1-methylindol-3-yl)benzimidazol-1-yl]propoxy]-2-(hydroxymethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-3-[3-[6-acetyl-2-(1-methylindol-3-yl)benzimidazol-1-yl]propoxy]-2-(hydroxymethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID58375613
Molecular FormulaC34H33N5O4
Molecular Weight575.67 g/mol
Exact Mass575.25
IUPAC Name(6aS)-3-[3-[6-acetyl-2-(1-methylindol-3-yl)benzimidazol-1-yl]propoxy]-2-(hydroxymethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCC(=O)c1ccc2nc(-c3cn(C)c4ccccc34)n(CCCOc3cc4c(cc3CO)C(=O)N3CCC[C@H]3C=N4)c2c1
InChIInChI=1S/C34H33N5O4/c1-21(41)22-10-11-28-31(16-22)39(33(36-28)27-19-37(2)30-9-4-3-8-25(27)30)13-6-14-43-32-17-29-26(15-23(32)20-40)34(42)38-12-5-7-24(38)18-35-29/h3-4,8-11,15-19,24,40H,5-7,12-14,20H2,1-2H3/t24-/m0/s1
InChIKeyRFSSDYBRGOLZDQ-DEOSSOPVSA-N
XLogP5.68
TPSA101.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.67
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[3-[6-acetyl-2-(1-methylindol-3-yl)benzimidazol-1-yl]propoxy]-2-(hydroxymethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-3-[3-[6-acetyl-2-(1-methylindol-3-yl)benzimidazol-1-yl]propoxy]-2-(hydroxymethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 58375613) is (6aS)-3-[3-[6-acetyl-2-(1-methylindol-3-yl)benzimidazol-1-yl]propoxy]-2-(hydroxymethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-3-[3-[6-acetyl-2-(1-methylindol-3-yl)benzimidazol-1-yl]propoxy]-2-(hydroxymethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-3-[3-[6-acetyl-2-(1-methylindol-3-yl)benzimidazol-1-yl]propoxy]-2-(hydroxymethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is CC(=O)c1ccc2nc(-c3cn(C)c4ccccc34)n(CCCOc3cc4c(cc3CO)C(=O)N3CCC[C@H]3C=N4)c2c1.
What is the InChIKey of (6aS)-3-[3-[6-acetyl-2-(1-methylindol-3-yl)benzimidazol-1-yl]propoxy]-2-(hydroxymethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is RFSSDYBRGOLZDQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H33N5O4/c1-21(41)22-10-11-28-31(16-22)39(33(36-28)27-19-37(2)30-9-4-3-8-25(27)30)13-6-14-43-32-17-29-26(15-23(32)20-40)34(42)38-12-5-7-24(38)18-35-29/h3-4,8-11,15-19,24,40H,5-7,12-14,20H2,1-2H3/t24-/m0/s1.
What are the key properties of (6aS)-3-[3-[6-acetyl-2-(1-methylindol-3-yl)benzimidazol-1-yl]propoxy]-2-(hydroxymethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-3-[3-[6-acetyl-2-(1-methylindol-3-yl)benzimidazol-1-yl]propoxy]-2-(hydroxymethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 575.67 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-[3-[6-acetyl-2-(1-methylindol-3-yl)benzimidazol-1-yl]propoxy]-2-(hydroxymethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 58375613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).