(6aS)-8-(1H-indol-5-yl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C22H19N3O3 — CID 46907449

IUPAC(6aS)-8-(1H-indol-5-yl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OC)C(=O)N1C=C(c3ccc4[nH]ccc4c3)C[C@H]1C=N2
InChIInChI=1S/C22H19N3O3/c1-27-20-9-17-19(10-21(20)28-2)24-11-16-8-15(12-25(16)22(17)26)13-3-4-18-14(7-13)5-6-23-18/h3-7,9-12,16,23H,8H2,1-2H3/t16-/m0/s1
InChIKeyCYMDHSSGGHSWFV-INIZCTEOSA-N
MW373.41 g/mol
LogP4.16
Rot. Bonds3

About (6aS)-8-(1H-indol-5-yl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-8-(1H-indol-5-yl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 46907449) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is (6aS)-8-(1H-indol-5-yl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-8-(1H-indol-5-yl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID46907449
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name(6aS)-8-(1H-indol-5-yl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OC)C(=O)N1C=C(c3ccc4[nH]ccc4c3)C[C@H]1C=N2
InChIInChI=1S/C22H19N3O3/c1-27-20-9-17-19(10-21(20)28-2)24-11-16-8-15(12-25(16)22(17)26)13-3-4-18-14(7-13)5-6-23-18/h3-7,9-12,16,23H,8H2,1-2H3/t16-/m0/s1
InChIKeyCYMDHSSGGHSWFV-INIZCTEOSA-N
XLogP4.16
TPSA66.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6aS)-8-(1H-indol-5-yl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-8-(1H-indol-5-yl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 46907449) is (6aS)-8-(1H-indol-5-yl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-8-(1H-indol-5-yl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-8-(1H-indol-5-yl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OC)C(=O)N1C=C(c3ccc4[nH]ccc4c3)C[C@H]1C=N2.
What is the InChIKey of (6aS)-8-(1H-indol-5-yl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is CYMDHSSGGHSWFV-INIZCTEOSA-N. The full InChI is InChI=1S/C22H19N3O3/c1-27-20-9-17-19(10-21(20)28-2)24-11-16-8-15(12-25(16)22(17)26)13-3-4-18-14(7-13)5-6-23-18/h3-7,9-12,16,23H,8H2,1-2H3/t16-/m0/s1.
What are the key properties of (6aS)-8-(1H-indol-5-yl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-8-(1H-indol-5-yl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 373.41 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-8-(1H-indol-5-yl)-2,3-dimethoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 46907449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).