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

C20H14ClN3O2 — CID 7278319

IUPAC(4S)-5-acetyl-2-amino-4-(2-chlorophenyl)-4H-pyrano[3,2-b]indole-3-carbonitrile
SMILESCC(=O)n1c2c(c3ccccc31)OC(N)=C(C#N)[C@H]2c1ccccc1Cl
InChIInChI=1S/C20H14ClN3O2/c1-11(25)24-16-9-5-3-7-13(16)19-18(24)17(14(10-22)20(23)26-19)12-6-2-4-8-15(12)21/h2-9,17H,23H2,1H3/t17-/m1/s1
InChIKeyLLPFVCMBPAKFPU-QGZVFWFLSA-N
MW363.80 g/mol
LogP4.17
Rot. Bonds1

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

(4S)-5-acetyl-2-amino-4-(2-chlorophenyl)-4H-pyrano[3,2-b]indole-3-carbonitrile (PubChem CID 7278319) has the molecular formula C20H14ClN3O2 and a molecular weight of 363.80 g/mol. Its IUPAC name is (4S)-5-acetyl-2-amino-4-(2-chlorophenyl)-4H-pyrano[3,2-b]indole-3-carbonitrile.

Molecular Properties

Compound Name(4S)-5-acetyl-2-amino-4-(2-chlorophenyl)-4H-pyrano[3,2-b]indole-3-carbonitrile
PubChem CID7278319
Molecular FormulaC20H14ClN3O2
Molecular Weight363.80 g/mol
Exact Mass363.08
IUPAC Name(4S)-5-acetyl-2-amino-4-(2-chlorophenyl)-4H-pyrano[3,2-b]indole-3-carbonitrile
SMILESCC(=O)n1c2c(c3ccccc31)OC(N)=C(C#N)[C@H]2c1ccccc1Cl
InChIInChI=1S/C20H14ClN3O2/c1-11(25)24-16-9-5-3-7-13(16)19-18(24)17(14(10-22)20(23)26-19)12-6-2-4-8-15(12)21/h2-9,17H,23H2,1H3/t17-/m1/s1
InChIKeyLLPFVCMBPAKFPU-QGZVFWFLSA-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

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Related Compounds

(4R)-5-acetyl-2-amino-4-(2-chlorophenyl)-4H-pyrano[3,2-b]indole-3-carbonitrile
CID 7278320
5-acetyl-2-amino-4-(3-chlorophenyl)-4H-pyrano[3,2-b]indole-3-carbonitrile
CID 3502693
2-amino-6-chloro-4-(2-chlorophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 155522378
2-amino-5-methyl-4-phenyl-4H-pyrano[3,2-b]indole-3-carbonitrile
CID 3830531
prop-2-ynyl 6-amino-4-(2-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 166175181
6-amino-8-(2-chlorophenyl)-2,4-dioxo-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile
CID 4542579
tert-butyl 6-amino-4-(2-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 155801856
(1R)-3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 675919
6-amino-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxamide
CID 3346478
2-amino-6-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 4920273
(5S)-7-amino-5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 827631
2-amino-4-(2-chlorophenyl)-6-thiophen-2-yl-4H-pyran-3,5-dicarbonitrile
CID 3489090

Frequently Asked Questions

What is the IUPAC name of (4S)-5-acetyl-2-amino-4-(2-chlorophenyl)-4H-pyrano[3,2-b]indole-3-carbonitrile?
The IUPAC name of (4S)-5-acetyl-2-amino-4-(2-chlorophenyl)-4H-pyrano[3,2-b]indole-3-carbonitrile (CID 7278319) is (4S)-5-acetyl-2-amino-4-(2-chlorophenyl)-4H-pyrano[3,2-b]indole-3-carbonitrile.
What is the SMILES notation for (4S)-5-acetyl-2-amino-4-(2-chlorophenyl)-4H-pyrano[3,2-b]indole-3-carbonitrile?
The canonical SMILES for (4S)-5-acetyl-2-amino-4-(2-chlorophenyl)-4H-pyrano[3,2-b]indole-3-carbonitrile is CC(=O)n1c2c(c3ccccc31)OC(N)=C(C#N)[C@H]2c1ccccc1Cl.
What is the InChIKey of (4S)-5-acetyl-2-amino-4-(2-chlorophenyl)-4H-pyrano[3,2-b]indole-3-carbonitrile?
The InChIKey is LLPFVCMBPAKFPU-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H14ClN3O2/c1-11(25)24-16-9-5-3-7-13(16)19-18(24)17(14(10-22)20(23)26-19)12-6-2-4-8-15(12)21/h2-9,17H,23H2,1H3/t17-/m1/s1.
What are the key properties of (4S)-5-acetyl-2-amino-4-(2-chlorophenyl)-4H-pyrano[3,2-b]indole-3-carbonitrile?
(4S)-5-acetyl-2-amino-4-(2-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 (4S)-5-acetyl-2-amino-4-(2-chlorophenyl)-4H-pyrano[3,2-b]indole-3-carbonitrile is sourced from PubChem (CID 7278319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).