7,9-diamino-11-(5-methyl-2-phenyl-1H-indol-3-yl)-5-oxo-13-phenyl-4,14-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),2,6,8,12-pentaene-6-carbonitrile

C33H23N5O3 — CID 71578453

IUPAC7,9-diamino-11-(5-methyl-2-phenyl-1H-indol-3-yl)-5-oxo-13-phenyl-4,14-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),2,6,8,12-pentaene-6-carbonitrile
SMILESCc1ccc2[nH]c(-c3ccccc3)c(C3C=C(c4ccccc4)Oc4nc5oc(=O)c(C#N)c(N)c5c(N)c43)c2c1
InChIInChI=1S/C33H23N5O3/c1-17-12-13-23-20(14-17)25(30(37-23)19-10-6-3-7-11-19)21-15-24(18-8-4-2-5-9-18)40-31-26(21)29(36)27-28(35)22(16-34)33(39)41-32(27)38-31/h2-15,21,37H,35H2,1H3,(H2,36,38)
InChIKeyIKMLVIMZLIFWAC-UHFFFAOYSA-N
MW537.58 g/mol
LogP6.25
Rot. Bonds3

About 7,9-diamino-11-(5-methyl-2-phenyl-1H-indol-3-yl)-5-oxo-13-phenyl-4,14-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),2,6,8,12-pentaene-6-carbonitrile

7,9-diamino-11-(5-methyl-2-phenyl-1H-indol-3-yl)-5-oxo-13-phenyl-4,14-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),2,6,8,12-pentaene-6-carbonitrile (PubChem CID 71578453) has the molecular formula C33H23N5O3 and a molecular weight of 537.58 g/mol. Its IUPAC name is 7,9-diamino-11-(5-methyl-2-phenyl-1H-indol-3-yl)-5-oxo-13-phenyl-4,14-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),2,6,8,12-pentaene-6-carbonitrile.

Molecular Properties

Compound Name7,9-diamino-11-(5-methyl-2-phenyl-1H-indol-3-yl)-5-oxo-13-phenyl-4,14-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),2,6,8,12-pentaene-6-carbonitrile
PubChem CID71578453
Molecular FormulaC33H23N5O3
Molecular Weight537.58 g/mol
Exact Mass537.18
IUPAC Name7,9-diamino-11-(5-methyl-2-phenyl-1H-indol-3-yl)-5-oxo-13-phenyl-4,14-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),2,6,8,12-pentaene-6-carbonitrile
SMILESCc1ccc2[nH]c(-c3ccccc3)c(C3C=C(c4ccccc4)Oc4nc5oc(=O)c(C#N)c(N)c5c(N)c43)c2c1
InChIInChI=1S/C33H23N5O3/c1-17-12-13-23-20(14-17)25(30(37-23)19-10-6-3-7-11-19)21-15-24(18-8-4-2-5-9-18)40-31-26(21)29(36)27-28(35)22(16-34)33(39)41-32(27)38-31/h2-15,21,37H,35H2,1H3,(H2,36,38)
InChIKeyIKMLVIMZLIFWAC-UHFFFAOYSA-N
XLogP6.25
TPSA143.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.58
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7,9-diamino-11-(5-methyl-2-phenyl-1H-indol-3-yl)-5-oxo-13-phenyl-4,14-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),2,6,8,12-pentaene-6-carbonitrile?
The IUPAC name of 7,9-diamino-11-(5-methyl-2-phenyl-1H-indol-3-yl)-5-oxo-13-phenyl-4,14-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),2,6,8,12-pentaene-6-carbonitrile (CID 71578453) is 7,9-diamino-11-(5-methyl-2-phenyl-1H-indol-3-yl)-5-oxo-13-phenyl-4,14-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),2,6,8,12-pentaene-6-carbonitrile.
What is the SMILES notation for 7,9-diamino-11-(5-methyl-2-phenyl-1H-indol-3-yl)-5-oxo-13-phenyl-4,14-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),2,6,8,12-pentaene-6-carbonitrile?
The canonical SMILES for 7,9-diamino-11-(5-methyl-2-phenyl-1H-indol-3-yl)-5-oxo-13-phenyl-4,14-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),2,6,8,12-pentaene-6-carbonitrile is Cc1ccc2[nH]c(-c3ccccc3)c(C3C=C(c4ccccc4)Oc4nc5oc(=O)c(C#N)c(N)c5c(N)c43)c2c1.
What is the InChIKey of 7,9-diamino-11-(5-methyl-2-phenyl-1H-indol-3-yl)-5-oxo-13-phenyl-4,14-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),2,6,8,12-pentaene-6-carbonitrile?
The InChIKey is IKMLVIMZLIFWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23N5O3/c1-17-12-13-23-20(14-17)25(30(37-23)19-10-6-3-7-11-19)21-15-24(18-8-4-2-5-9-18)40-31-26(21)29(36)27-28(35)22(16-34)33(39)41-32(27)38-31/h2-15,21,37H,35H2,1H3,(H2,36,38).
What are the key properties of 7,9-diamino-11-(5-methyl-2-phenyl-1H-indol-3-yl)-5-oxo-13-phenyl-4,14-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),2,6,8,12-pentaene-6-carbonitrile?
7,9-diamino-11-(5-methyl-2-phenyl-1H-indol-3-yl)-5-oxo-13-phenyl-4,14-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),2,6,8,12-pentaene-6-carbonitrile has a molecular weight of 537.58 g/mol, XLogP of 6.25, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-diamino-11-(5-methyl-2-phenyl-1H-indol-3-yl)-5-oxo-13-phenyl-4,14-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),2,6,8,12-pentaene-6-carbonitrile is sourced from PubChem (CID 71578453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).