2-amino-4-(3,5-dichlorophenyl)-7-propan-2-yl-4H-pyrano[2,3-e]indole-3-carbonitrile

C21H17Cl2N3O — CID 11741560

IUPAC2-amino-4-(3,5-dichlorophenyl)-7-propan-2-yl-4H-pyrano[2,3-e]indole-3-carbonitrile
SMILESCC(C)n1ccc2c3c(ccc21)C(c1cc(Cl)cc(Cl)c1)C(C#N)=C(N)O3
InChIInChI=1S/C21H17Cl2N3O/c1-11(2)26-6-5-15-18(26)4-3-16-19(12-7-13(22)9-14(23)8-12)17(10-24)21(25)27-20(15)16/h3-9,11,19H,25H2,1-2H3
InChIKeyRRSRRVRRIYSEOL-UHFFFAOYSA-N
MW398.29 g/mol
LogP5.75
Rot. Bonds2

About 2-amino-4-(3,5-dichlorophenyl)-7-propan-2-yl-4H-pyrano[2,3-e]indole-3-carbonitrile

2-amino-4-(3,5-dichlorophenyl)-7-propan-2-yl-4H-pyrano[2,3-e]indole-3-carbonitrile (PubChem CID 11741560) has the molecular formula C21H17Cl2N3O and a molecular weight of 398.29 g/mol. Its IUPAC name is 2-amino-4-(3,5-dichlorophenyl)-7-propan-2-yl-4H-pyrano[2,3-e]indole-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3,5-dichlorophenyl)-7-propan-2-yl-4H-pyrano[2,3-e]indole-3-carbonitrile
PubChem CID11741560
Molecular FormulaC21H17Cl2N3O
Molecular Weight398.29 g/mol
Exact Mass397.07
IUPAC Name2-amino-4-(3,5-dichlorophenyl)-7-propan-2-yl-4H-pyrano[2,3-e]indole-3-carbonitrile
SMILESCC(C)n1ccc2c3c(ccc21)C(c1cc(Cl)cc(Cl)c1)C(C#N)=C(N)O3
InChIInChI=1S/C21H17Cl2N3O/c1-11(2)26-6-5-15-18(26)4-3-16-19(12-7-13(22)9-14(23)8-12)17(10-24)21(25)27-20(15)16/h3-9,11,19H,25H2,1-2H3
InChIKeyRRSRRVRRIYSEOL-UHFFFAOYSA-N
XLogP5.75
TPSA63.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.29
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-6-chloro-4-(4-chlorophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 134876103
5-acetyl-2-amino-4-(3-chlorophenyl)-4H-pyrano[3,2-b]indole-3-carbonitrile
CID 3502693
(4R)-2-amino-6-chloro-4-(3,4,5-trimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
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2-amino-6-chloro-4-(3-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile
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ethyl 6-amino-5-cyano-2-methyl-4-(1-propan-2-ylindol-5-yl)-4H-pyran-3-carboxylate
CID 169391909
2-amino-4-(3,4,5-trimethoxyphenyl)-4,7-dihydropyrano[2,3-e]indole-3-carbonitrile
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2-amino-4-phenyl-4H-pyrano[2,3-f]quinoline-3-carbonitrile
CID 134110647
(4S)-2-amino-4-(3-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 793791
(4R)-2-amino-4-(3-chlorophenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile
CID 51524563
(4R)-2-amino-4-(4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 700282
2-amino-6-chloro-4-pyridin-4-yl-4H-benzo[h]chromene-3-carbonitrile
CID 53396579
(4R)-2-amino-4-(3-bromo-4-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3,5-dichlorophenyl)-7-propan-2-yl-4H-pyrano[2,3-e]indole-3-carbonitrile?
The IUPAC name of 2-amino-4-(3,5-dichlorophenyl)-7-propan-2-yl-4H-pyrano[2,3-e]indole-3-carbonitrile (CID 11741560) is 2-amino-4-(3,5-dichlorophenyl)-7-propan-2-yl-4H-pyrano[2,3-e]indole-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3,5-dichlorophenyl)-7-propan-2-yl-4H-pyrano[2,3-e]indole-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3,5-dichlorophenyl)-7-propan-2-yl-4H-pyrano[2,3-e]indole-3-carbonitrile is CC(C)n1ccc2c3c(ccc21)C(c1cc(Cl)cc(Cl)c1)C(C#N)=C(N)O3.
What is the InChIKey of 2-amino-4-(3,5-dichlorophenyl)-7-propan-2-yl-4H-pyrano[2,3-e]indole-3-carbonitrile?
The InChIKey is RRSRRVRRIYSEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O/c1-11(2)26-6-5-15-18(26)4-3-16-19(12-7-13(22)9-14(23)8-12)17(10-24)21(25)27-20(15)16/h3-9,11,19H,25H2,1-2H3.
What are the key properties of 2-amino-4-(3,5-dichlorophenyl)-7-propan-2-yl-4H-pyrano[2,3-e]indole-3-carbonitrile?
2-amino-4-(3,5-dichlorophenyl)-7-propan-2-yl-4H-pyrano[2,3-e]indole-3-carbonitrile has a molecular weight of 398.29 g/mol, XLogP of 5.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3,5-dichlorophenyl)-7-propan-2-yl-4H-pyrano[2,3-e]indole-3-carbonitrile is sourced from PubChem (CID 11741560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).