1-[2-(2-chlorophenyl)acetyl]-5-[2-(1H-pyrazol-4-ylamino)-4-pyridinyl]-2,3-dihydroindole-7-carbonitrile;1-[2-(2-chlorophenyl)acetyl]-5-pyridin-4-yl-2,3-dihydroindole-7-carbonitrile

C47H35Cl2N9O2 — CID 145344002

IUPAC1-[2-(2-chlorophenyl)acetyl]-5-[2-(1H-pyrazol-4-ylamino)-4-pyridinyl]-2,3-dihydroindole-7-carbonitrile;1-[2-(2-chlorophenyl)acetyl]-5-pyridin-4-yl-2,3-dihydroindole-7-carbonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cn[nH]c3)c2)cc2c1N(C(=O)Cc1ccccc1Cl)CC2.N#Cc1cc(-c2ccncc2)cc2c1N(C(=O)Cc1ccccc1Cl)CC2
InChIInChI=1S/C25H19ClN6O.C22H16ClN3O/c26-22-4-2-1-3-17(22)12-24(33)32-8-6-18-9-19(10-20(13-27)25(18)32)16-5-7-28-23(11-16)31-21-14-29-30-15-21;23-20-4-2-1-3-16(20)13-21(27)26-10-7-17-11-18(12-19(14-24)22(17)26)15-5-8-25-9-6-15/h1-5,7,9-11,14-15H,6,8,12H2,(H,28,31)(H,29,30);1-6,8-9,11-12H,7,10,13H2
InChIKeyBQUUNTNCZLZKDP-UHFFFAOYSA-N
MW828.76 g/mol
LogP9.28
Rot. Bonds8

About 1-[2-(2-chlorophenyl)acetyl]-5-[2-(1H-pyrazol-4-ylamino)-4-pyridinyl]-2,3-dihydroindole-7-carbonitrile;1-[2-(2-chlorophenyl)acetyl]-5-pyridin-4-yl-2,3-dihydroindole-7-carbonitrile

1-[2-(2-chlorophenyl)acetyl]-5-[2-(1H-pyrazol-4-ylamino)-4-pyridinyl]-2,3-dihydroindole-7-carbonitrile;1-[2-(2-chlorophenyl)acetyl]-5-pyridin-4-yl-2,3-dihydroindole-7-carbonitrile (PubChem CID 145344002) has the molecular formula C47H35Cl2N9O2 and a molecular weight of 828.76 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)acetyl]-5-[2-(1H-pyrazol-4-ylamino)-4-pyridinyl]-2,3-dihydroindole-7-carbonitrile;1-[2-(2-chlorophenyl)acetyl]-5-pyridin-4-yl-2,3-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)acetyl]-5-[2-(1H-pyrazol-4-ylamino)-4-pyridinyl]-2,3-dihydroindole-7-carbonitrile;1-[2-(2-chlorophenyl)acetyl]-5-pyridin-4-yl-2,3-dihydroindole-7-carbonitrile
PubChem CID145344002
Molecular FormulaC47H35Cl2N9O2
Molecular Weight828.76 g/mol
Exact Mass827.23
IUPAC Name1-[2-(2-chlorophenyl)acetyl]-5-[2-(1H-pyrazol-4-ylamino)-4-pyridinyl]-2,3-dihydroindole-7-carbonitrile;1-[2-(2-chlorophenyl)acetyl]-5-pyridin-4-yl-2,3-dihydroindole-7-carbonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cn[nH]c3)c2)cc2c1N(C(=O)Cc1ccccc1Cl)CC2.N#Cc1cc(-c2ccncc2)cc2c1N(C(=O)Cc1ccccc1Cl)CC2
InChIInChI=1S/C25H19ClN6O.C22H16ClN3O/c26-22-4-2-1-3-17(22)12-24(33)32-8-6-18-9-19(10-20(13-27)25(18)32)16-5-7-28-23(11-16)31-21-14-29-30-15-21;23-20-4-2-1-3-16(20)13-21(27)26-10-7-17-11-18(12-19(14-24)22(17)26)15-5-8-25-9-6-15/h1-5,7,9-11,14-15H,6,8,12H2,(H,28,31)(H,29,30);1-6,8-9,11-12H,7,10,13H2
InChIKeyBQUUNTNCZLZKDP-UHFFFAOYSA-N
XLogP9.28
TPSA154.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.76
LogP ≤ 59.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2-(2-chlorophenyl)acetyl]-5-[2-(1H-pyrazol-4-ylamino)-4-pyridinyl]-2,3-dihydroindole-7-carbonitrile;1-[2-(2-chlorophenyl)acetyl]-5-pyridin-4-yl-2,3-dihydroindole-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)acetyl]-5-[2-(1H-pyrazol-4-ylamino)-4-pyridinyl]-2,3-dihydroindole-7-carbonitrile;1-[2-(2-chlorophenyl)acetyl]-5-pyridin-4-yl-2,3-dihydroindole-7-carbonitrile?
The IUPAC name of 1-[2-(2-chlorophenyl)acetyl]-5-[2-(1H-pyrazol-4-ylamino)-4-pyridinyl]-2,3-dihydroindole-7-carbonitrile;1-[2-(2-chlorophenyl)acetyl]-5-pyridin-4-yl-2,3-dihydroindole-7-carbonitrile (CID 145344002) is 1-[2-(2-chlorophenyl)acetyl]-5-[2-(1H-pyrazol-4-ylamino)-4-pyridinyl]-2,3-dihydroindole-7-carbonitrile;1-[2-(2-chlorophenyl)acetyl]-5-pyridin-4-yl-2,3-dihydroindole-7-carbonitrile.
What is the SMILES notation for 1-[2-(2-chlorophenyl)acetyl]-5-[2-(1H-pyrazol-4-ylamino)-4-pyridinyl]-2,3-dihydroindole-7-carbonitrile;1-[2-(2-chlorophenyl)acetyl]-5-pyridin-4-yl-2,3-dihydroindole-7-carbonitrile?
The canonical SMILES for 1-[2-(2-chlorophenyl)acetyl]-5-[2-(1H-pyrazol-4-ylamino)-4-pyridinyl]-2,3-dihydroindole-7-carbonitrile;1-[2-(2-chlorophenyl)acetyl]-5-pyridin-4-yl-2,3-dihydroindole-7-carbonitrile is N#Cc1cc(-c2ccnc(Nc3cn[nH]c3)c2)cc2c1N(C(=O)Cc1ccccc1Cl)CC2.N#Cc1cc(-c2ccncc2)cc2c1N(C(=O)Cc1ccccc1Cl)CC2.
What is the InChIKey of 1-[2-(2-chlorophenyl)acetyl]-5-[2-(1H-pyrazol-4-ylamino)-4-pyridinyl]-2,3-dihydroindole-7-carbonitrile;1-[2-(2-chlorophenyl)acetyl]-5-pyridin-4-yl-2,3-dihydroindole-7-carbonitrile?
The InChIKey is BQUUNTNCZLZKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN6O.C22H16ClN3O/c26-22-4-2-1-3-17(22)12-24(33)32-8-6-18-9-19(10-20(13-27)25(18)32)16-5-7-28-23(11-16)31-21-14-29-30-15-21;23-20-4-2-1-3-16(20)13-21(27)26-10-7-17-11-18(12-19(14-24)22(17)26)15-5-8-25-9-6-15/h1-5,7,9-11,14-15H,6,8,12H2,(H,28,31)(H,29,30);1-6,8-9,11-12H,7,10,13H2.
What are the key properties of 1-[2-(2-chlorophenyl)acetyl]-5-[2-(1H-pyrazol-4-ylamino)-4-pyridinyl]-2,3-dihydroindole-7-carbonitrile;1-[2-(2-chlorophenyl)acetyl]-5-pyridin-4-yl-2,3-dihydroindole-7-carbonitrile?
1-[2-(2-chlorophenyl)acetyl]-5-[2-(1H-pyrazol-4-ylamino)-4-pyridinyl]-2,3-dihydroindole-7-carbonitrile;1-[2-(2-chlorophenyl)acetyl]-5-pyridin-4-yl-2,3-dihydroindole-7-carbonitrile has a molecular weight of 828.76 g/mol, XLogP of 9.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)acetyl]-5-[2-(1H-pyrazol-4-ylamino)-4-pyridinyl]-2,3-dihydroindole-7-carbonitrile;1-[2-(2-chlorophenyl)acetyl]-5-pyridin-4-yl-2,3-dihydroindole-7-carbonitrile is sourced from PubChem (CID 145344002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).