5-amino-4-(4-chlorophenyl)-2-(1H-indol-3-yl)-6,7,8,9-tetrahydro-4H-pyrano[2,3-b]quinoline-3-carbonitrile

C27H21ClN4O — CID 166450331

IUPAC5-amino-4-(4-chlorophenyl)-2-(1H-indol-3-yl)-6,7,8,9-tetrahydro-4H-pyrano[2,3-b]quinoline-3-carbonitrile
SMILESN#CC1=C(c2c[nH]c3ccccc23)Oc2nc3c(c(N)c2C1c1ccc(Cl)cc1)CCCC3
InChIInChI=1S/C27H21ClN4O/c28-16-11-9-15(10-12-16)23-19(13-29)26(20-14-31-21-7-3-1-5-17(20)21)33-27-24(23)25(30)18-6-2-4-8-22(18)32-27/h1,3,5,7,9-12,14,23,31H,2,4,6,8H2,(H2,30,32)
InChIKeyPXPWDXLYYHXQNE-UHFFFAOYSA-N
MW452.95 g/mol
LogP6.14
Rot. Bonds2

About 5-amino-4-(4-chlorophenyl)-2-(1H-indol-3-yl)-6,7,8,9-tetrahydro-4H-pyrano[2,3-b]quinoline-3-carbonitrile

5-amino-4-(4-chlorophenyl)-2-(1H-indol-3-yl)-6,7,8,9-tetrahydro-4H-pyrano[2,3-b]quinoline-3-carbonitrile (PubChem CID 166450331) has the molecular formula C27H21ClN4O and a molecular weight of 452.95 g/mol. Its IUPAC name is 5-amino-4-(4-chlorophenyl)-2-(1H-indol-3-yl)-6,7,8,9-tetrahydro-4H-pyrano[2,3-b]quinoline-3-carbonitrile.

Molecular Properties

Compound Name5-amino-4-(4-chlorophenyl)-2-(1H-indol-3-yl)-6,7,8,9-tetrahydro-4H-pyrano[2,3-b]quinoline-3-carbonitrile
PubChem CID166450331
Molecular FormulaC27H21ClN4O
Molecular Weight452.95 g/mol
Exact Mass452.14
IUPAC Name5-amino-4-(4-chlorophenyl)-2-(1H-indol-3-yl)-6,7,8,9-tetrahydro-4H-pyrano[2,3-b]quinoline-3-carbonitrile
SMILESN#CC1=C(c2c[nH]c3ccccc23)Oc2nc3c(c(N)c2C1c1ccc(Cl)cc1)CCCC3
InChIInChI=1S/C27H21ClN4O/c28-16-11-9-15(10-12-16)23-19(13-29)26(20-14-31-21-7-3-1-5-17(20)21)33-27-24(23)25(30)18-6-2-4-8-22(18)32-27/h1,3,5,7,9-12,14,23,31H,2,4,6,8H2,(H2,30,32)
InChIKeyPXPWDXLYYHXQNE-UHFFFAOYSA-N
XLogP6.14
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.95
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
2-amino-4-(4-chlorophenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 3898306
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
(1S)-3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 818621
(5R)-7-amino-5-(4-chlorophenyl)-2-methyl-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 756119
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
2-[[11-amino-12-(3,4-dichlorophenyl)-8,9,10,12-tetrahydro-7H-chromeno[2,3-b]quinolin-3-yl]oxy]-1-(4-chlorophenyl)ethanone
CID 168510304
4-(2-fluorophenyl)-2-(1H-indol-3-yl)-6-(methylamino)-5-nitro-4H-pyran-3-carbonitrile
CID 102367070
6-(1H-indol-3-yl)-1,3,5-triazine-2,4-diamine
CID 14358165

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(4-chlorophenyl)-2-(1H-indol-3-yl)-6,7,8,9-tetrahydro-4H-pyrano[2,3-b]quinoline-3-carbonitrile?
The IUPAC name of 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) is 5-amino-4-(4-chlorophenyl)-2-(1H-indol-3-yl)-6,7,8,9-tetrahydro-4H-pyrano[2,3-b]quinoline-3-carbonitrile.
What is the SMILES notation for 5-amino-4-(4-chlorophenyl)-2-(1H-indol-3-yl)-6,7,8,9-tetrahydro-4H-pyrano[2,3-b]quinoline-3-carbonitrile?
The canonical SMILES for 5-amino-4-(4-chlorophenyl)-2-(1H-indol-3-yl)-6,7,8,9-tetrahydro-4H-pyrano[2,3-b]quinoline-3-carbonitrile is N#CC1=C(c2c[nH]c3ccccc23)Oc2nc3c(c(N)c2C1c1ccc(Cl)cc1)CCCC3.
What is the InChIKey of 5-amino-4-(4-chlorophenyl)-2-(1H-indol-3-yl)-6,7,8,9-tetrahydro-4H-pyrano[2,3-b]quinoline-3-carbonitrile?
The InChIKey is PXPWDXLYYHXQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4O/c28-16-11-9-15(10-12-16)23-19(13-29)26(20-14-31-21-7-3-1-5-17(20)21)33-27-24(23)25(30)18-6-2-4-8-22(18)32-27/h1,3,5,7,9-12,14,23,31H,2,4,6,8H2,(H2,30,32).
What are the key properties of 5-amino-4-(4-chlorophenyl)-2-(1H-indol-3-yl)-6,7,8,9-tetrahydro-4H-pyrano[2,3-b]quinoline-3-carbonitrile?
5-amino-4-(4-chlorophenyl)-2-(1H-indol-3-yl)-6,7,8,9-tetrahydro-4H-pyrano[2,3-b]quinoline-3-carbonitrile has a molecular weight of 452.95 g/mol, XLogP of 6.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(4-chlorophenyl)-2-(1H-indol-3-yl)-6,7,8,9-tetrahydro-4H-pyrano[2,3-b]quinoline-3-carbonitrile is sourced from PubChem (CID 166450331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).