8-amino-10-(4-hydroxyphenyl)-12-(1H-indol-3-yl)-13-oxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),8,11-tetraene-11-carbonitrile

C26H20N4O2 — CID 166450310

IUPAC8-amino-10-(4-hydroxyphenyl)-12-(1H-indol-3-yl)-13-oxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),8,11-tetraene-11-carbonitrile
SMILESN#CC1=C(c2c[nH]c3ccccc23)Oc2nc3c(c(N)c2C1c1ccc(O)cc1)CCC3
InChIInChI=1S/C26H20N4O2/c27-12-18-22(14-8-10-15(31)11-9-14)23-24(28)17-5-3-7-21(17)30-26(23)32-25(18)19-13-29-20-6-2-1-4-16(19)20/h1-2,4,6,8-11,13,22,29,31H,3,5,7H2,(H2,28,30)
InChIKeyKSEJLOZTCRQNJW-UHFFFAOYSA-N
MW420.47 g/mol
LogP4.80
Rot. Bonds2

About 8-amino-10-(4-hydroxyphenyl)-12-(1H-indol-3-yl)-13-oxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),8,11-tetraene-11-carbonitrile

8-amino-10-(4-hydroxyphenyl)-12-(1H-indol-3-yl)-13-oxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),8,11-tetraene-11-carbonitrile (PubChem CID 166450310) has the molecular formula C26H20N4O2 and a molecular weight of 420.47 g/mol. Its IUPAC name is 8-amino-10-(4-hydroxyphenyl)-12-(1H-indol-3-yl)-13-oxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),8,11-tetraene-11-carbonitrile.

Molecular Properties

Compound Name8-amino-10-(4-hydroxyphenyl)-12-(1H-indol-3-yl)-13-oxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),8,11-tetraene-11-carbonitrile
PubChem CID166450310
Molecular FormulaC26H20N4O2
Molecular Weight420.47 g/mol
Exact Mass420.16
IUPAC Name8-amino-10-(4-hydroxyphenyl)-12-(1H-indol-3-yl)-13-oxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),8,11-tetraene-11-carbonitrile
SMILESN#CC1=C(c2c[nH]c3ccccc23)Oc2nc3c(c(N)c2C1c1ccc(O)cc1)CCC3
InChIInChI=1S/C26H20N4O2/c27-12-18-22(14-8-10-15(31)11-9-14)23-24(28)17-5-3-7-21(17)30-26(23)32-25(18)19-13-29-20-6-2-1-4-16(19)20/h1-2,4,6,8-11,13,22,29,31H,3,5,7H2,(H2,28,30)
InChIKeyKSEJLOZTCRQNJW-UHFFFAOYSA-N
XLogP4.80
TPSA107.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-4-(4-chlorophenyl)-2-(1H-indol-3-yl)-6,7,8,9-tetrahydro-4H-pyrano[2,3-b]quinoline-3-carbonitrile
CID 166450331
5-amino-4-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)-6,7,8,9-tetrahydro-4H-pyrano[2,3-b]quinoline-3-carbonitrile
CID 166450367
4-(4-fluorophenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 134955850
4-(2,4-difluorophenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 134955639
4,7-diamino-5-(4-hydroxyphenyl)-2-methyl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 23906215
11-(2,3-dichlorophenyl)-13-methyl-15-phenyl-17-oxa-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12(16),13-pentaen-9-amine
CID 139235601
11-(3,4-dimethoxyphenyl)-13-methyl-17-oxa-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12,15-pentaen-9-amine
CID 118724700
(4S)-6-amino-4-(4-hydroxyphenyl)-1-phenyl-3-(trifluoromethyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 7173172
5-amino-7-(4-hydroxyphenyl)-2-methyl-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile
CID 4030406
2-amino-6-(cyclobutanecarbonyl)-4-(1H-indol-3-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 56914514
4-(2-fluorophenyl)-2-(1H-indol-3-yl)-6-(methylamino)-5-nitro-4H-pyran-3-carbonitrile
CID 102367070
(4R)-3-(1-adamantyl)-6-amino-4-(4-hydroxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 7119371

Frequently Asked Questions

What is the IUPAC name of 8-amino-10-(4-hydroxyphenyl)-12-(1H-indol-3-yl)-13-oxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),8,11-tetraene-11-carbonitrile?
The IUPAC name of 8-amino-10-(4-hydroxyphenyl)-12-(1H-indol-3-yl)-13-oxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),8,11-tetraene-11-carbonitrile (CID 166450310) is 8-amino-10-(4-hydroxyphenyl)-12-(1H-indol-3-yl)-13-oxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),8,11-tetraene-11-carbonitrile.
What is the SMILES notation for 8-amino-10-(4-hydroxyphenyl)-12-(1H-indol-3-yl)-13-oxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),8,11-tetraene-11-carbonitrile?
The canonical SMILES for 8-amino-10-(4-hydroxyphenyl)-12-(1H-indol-3-yl)-13-oxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),8,11-tetraene-11-carbonitrile is N#CC1=C(c2c[nH]c3ccccc23)Oc2nc3c(c(N)c2C1c1ccc(O)cc1)CCC3.
What is the InChIKey of 8-amino-10-(4-hydroxyphenyl)-12-(1H-indol-3-yl)-13-oxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),8,11-tetraene-11-carbonitrile?
The InChIKey is KSEJLOZTCRQNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O2/c27-12-18-22(14-8-10-15(31)11-9-14)23-24(28)17-5-3-7-21(17)30-26(23)32-25(18)19-13-29-20-6-2-1-4-16(19)20/h1-2,4,6,8-11,13,22,29,31H,3,5,7H2,(H2,28,30).
What are the key properties of 8-amino-10-(4-hydroxyphenyl)-12-(1H-indol-3-yl)-13-oxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),8,11-tetraene-11-carbonitrile?
8-amino-10-(4-hydroxyphenyl)-12-(1H-indol-3-yl)-13-oxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),8,11-tetraene-11-carbonitrile has a molecular weight of 420.47 g/mol, XLogP of 4.80, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-10-(4-hydroxyphenyl)-12-(1H-indol-3-yl)-13-oxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),8,11-tetraene-11-carbonitrile is sourced from PubChem (CID 166450310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).