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

C33H22ClN5O3 — CID 71578382

IUPAC7,9-diamino-13-(4-chlorophenyl)-11-(5-methyl-2-phenyl-1H-indol-3-yl)-5-oxo-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(c4ccc(Cl)cc4)Oc4nc5oc(=O)c(C#N)c(N)c5c(N)c43)c2c1
InChIInChI=1S/C33H22ClN5O3/c1-16-7-12-23-20(13-16)25(30(38-23)18-5-3-2-4-6-18)21-14-24(17-8-10-19(34)11-9-17)41-31-26(21)29(37)27-28(36)22(15-35)33(40)42-32(27)39-31/h2-14,21,38H,36H2,1H3,(H2,37,39)
InChIKeyMPHDNBXWLWZLRJ-UHFFFAOYSA-N
MW572.02 g/mol
LogP6.90
Rot. Bonds3

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

7,9-diamino-13-(4-chlorophenyl)-11-(5-methyl-2-phenyl-1H-indol-3-yl)-5-oxo-4,14-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),2,6,8,12-pentaene-6-carbonitrile (PubChem CID 71578382) has the molecular formula C33H22ClN5O3 and a molecular weight of 572.02 g/mol. Its IUPAC name is 7,9-diamino-13-(4-chlorophenyl)-11-(5-methyl-2-phenyl-1H-indol-3-yl)-5-oxo-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-13-(4-chlorophenyl)-11-(5-methyl-2-phenyl-1H-indol-3-yl)-5-oxo-4,14-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),2,6,8,12-pentaene-6-carbonitrile
PubChem CID71578382
Molecular FormulaC33H22ClN5O3
Molecular Weight572.02 g/mol
Exact Mass571.14
IUPAC Name7,9-diamino-13-(4-chlorophenyl)-11-(5-methyl-2-phenyl-1H-indol-3-yl)-5-oxo-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(c4ccc(Cl)cc4)Oc4nc5oc(=O)c(C#N)c(N)c5c(N)c43)c2c1
InChIInChI=1S/C33H22ClN5O3/c1-16-7-12-23-20(13-16)25(30(38-23)18-5-3-2-4-6-18)21-14-24(17-8-10-19(34)11-9-17)41-31-26(21)29(37)27-28(36)22(15-35)33(40)42-32(27)39-31/h2-14,21,38H,36H2,1H3,(H2,37,39)
InChIKeyMPHDNBXWLWZLRJ-UHFFFAOYSA-N
XLogP6.90
TPSA143.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.02
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 7,9-diamino-13-(4-chlorophenyl)-11-(5-methyl-2-phenyl-1H-indol-3-yl)-5-oxo-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-13-(4-chlorophenyl)-11-(5-methyl-2-phenyl-1H-indol-3-yl)-5-oxo-4,14-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),2,6,8,12-pentaene-6-carbonitrile (CID 71578382) is 7,9-diamino-13-(4-chlorophenyl)-11-(5-methyl-2-phenyl-1H-indol-3-yl)-5-oxo-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-13-(4-chlorophenyl)-11-(5-methyl-2-phenyl-1H-indol-3-yl)-5-oxo-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-13-(4-chlorophenyl)-11-(5-methyl-2-phenyl-1H-indol-3-yl)-5-oxo-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(c4ccc(Cl)cc4)Oc4nc5oc(=O)c(C#N)c(N)c5c(N)c43)c2c1.
What is the InChIKey of 7,9-diamino-13-(4-chlorophenyl)-11-(5-methyl-2-phenyl-1H-indol-3-yl)-5-oxo-4,14-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),2,6,8,12-pentaene-6-carbonitrile?
The InChIKey is MPHDNBXWLWZLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22ClN5O3/c1-16-7-12-23-20(13-16)25(30(38-23)18-5-3-2-4-6-18)21-14-24(17-8-10-19(34)11-9-17)41-31-26(21)29(37)27-28(36)22(15-35)33(40)42-32(27)39-31/h2-14,21,38H,36H2,1H3,(H2,37,39).
What are the key properties of 7,9-diamino-13-(4-chlorophenyl)-11-(5-methyl-2-phenyl-1H-indol-3-yl)-5-oxo-4,14-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),2,6,8,12-pentaene-6-carbonitrile?
7,9-diamino-13-(4-chlorophenyl)-11-(5-methyl-2-phenyl-1H-indol-3-yl)-5-oxo-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 572.02 g/mol, XLogP of 6.90, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-diamino-13-(4-chlorophenyl)-11-(5-methyl-2-phenyl-1H-indol-3-yl)-5-oxo-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 71578382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).