5-acetyl-2-amino-4-(3-chlorophenyl)-4H-pyrano[3,2-b]indole-3-carbonitrile

C20H14ClN3O2 — CID 3502693

IUPAC5-acetyl-2-amino-4-(3-chlorophenyl)-4H-pyrano[3,2-b]indole-3-carbonitrile
SMILESCC(=O)n1c2c(c3ccccc31)OC(N)=C(C#N)C2c1cccc(Cl)c1
InChIInChI=1S/C20H14ClN3O2/c1-11(25)24-16-8-3-2-7-14(16)19-18(24)17(15(10-22)20(23)26-19)12-5-4-6-13(21)9-12/h2-9,17H,23H2,1H3
InChIKeyNTKFDGGASHRBRY-UHFFFAOYSA-N
MW363.80 g/mol
LogP4.17
Rot. Bonds1

About 5-acetyl-2-amino-4-(3-chlorophenyl)-4H-pyrano[3,2-b]indole-3-carbonitrile

5-acetyl-2-amino-4-(3-chlorophenyl)-4H-pyrano[3,2-b]indole-3-carbonitrile (PubChem CID 3502693) has the molecular formula C20H14ClN3O2 and a molecular weight of 363.80 g/mol. Its IUPAC name is 5-acetyl-2-amino-4-(3-chlorophenyl)-4H-pyrano[3,2-b]indole-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-2-amino-4-(3-chlorophenyl)-4H-pyrano[3,2-b]indole-3-carbonitrile
PubChem CID3502693
Molecular FormulaC20H14ClN3O2
Molecular Weight363.80 g/mol
Exact Mass363.08
IUPAC Name5-acetyl-2-amino-4-(3-chlorophenyl)-4H-pyrano[3,2-b]indole-3-carbonitrile
SMILESCC(=O)n1c2c(c3ccccc31)OC(N)=C(C#N)C2c1cccc(Cl)c1
InChIInChI=1S/C20H14ClN3O2/c1-11(25)24-16-8-3-2-7-14(16)19-18(24)17(15(10-22)20(23)26-19)12-5-4-6-13(21)9-12/h2-9,17H,23H2,1H3
InChIKeyNTKFDGGASHRBRY-UHFFFAOYSA-N
XLogP4.17
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-acetyl-2-amino-4-(3-chlorophenyl)-4H-pyrano[3,2-b]indole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-5-acetyl-2-amino-4-(2-chlorophenyl)-4H-pyrano[3,2-b]indole-3-carbonitrile
CID 7278319
(4R)-5-acetyl-2-amino-4-(2-chlorophenyl)-4H-pyrano[3,2-b]indole-3-carbonitrile
CID 7278320
2-amino-5-methyl-4-phenyl-4H-pyrano[3,2-b]indole-3-carbonitrile
CID 3830531
ethyl 6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2839129
2-amino-4-(3-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 11838541
(4S)-2-amino-4-(3-chlorophenyl)-5-oxo-4H-pyrano[2,3-b]chromene-3-carbonitrile
CID 1261430
prop-2-enyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 7013714
ethyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 792038
(4R)-2-amino-4-(3-chlorophenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile
CID 51524563
2-amino-4-(3,5-dichlorophenyl)-7-propan-2-yl-4H-pyrano[2,3-e]indole-3-carbonitrile
CID 11741560
benzyl (4S)-2-amino-4-(3-chlorophenyl)-5-cyano-6-methyl-4H-pyran-3-carboxylate
CID 40539337
2-amino-6-chloro-4-(3-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 155511994

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-amino-4-(3-chlorophenyl)-4H-pyrano[3,2-b]indole-3-carbonitrile?
The IUPAC name of 5-acetyl-2-amino-4-(3-chlorophenyl)-4H-pyrano[3,2-b]indole-3-carbonitrile (CID 3502693) is 5-acetyl-2-amino-4-(3-chlorophenyl)-4H-pyrano[3,2-b]indole-3-carbonitrile.
What is the SMILES notation for 5-acetyl-2-amino-4-(3-chlorophenyl)-4H-pyrano[3,2-b]indole-3-carbonitrile?
The canonical SMILES for 5-acetyl-2-amino-4-(3-chlorophenyl)-4H-pyrano[3,2-b]indole-3-carbonitrile is CC(=O)n1c2c(c3ccccc31)OC(N)=C(C#N)C2c1cccc(Cl)c1.
What is the InChIKey of 5-acetyl-2-amino-4-(3-chlorophenyl)-4H-pyrano[3,2-b]indole-3-carbonitrile?
The InChIKey is NTKFDGGASHRBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O2/c1-11(25)24-16-8-3-2-7-14(16)19-18(24)17(15(10-22)20(23)26-19)12-5-4-6-13(21)9-12/h2-9,17H,23H2,1H3.
What are the key properties of 5-acetyl-2-amino-4-(3-chlorophenyl)-4H-pyrano[3,2-b]indole-3-carbonitrile?
5-acetyl-2-amino-4-(3-chlorophenyl)-4H-pyrano[3,2-b]indole-3-carbonitrile has a molecular weight of 363.80 g/mol, XLogP of 4.17, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-amino-4-(3-chlorophenyl)-4H-pyrano[3,2-b]indole-3-carbonitrile is sourced from PubChem (CID 3502693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).