1-(4-chloro-2-fluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile

C32H27ClFN5O4S — CID 68903162

IUPAC1-(4-chloro-2-fluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
SMILESCCOc1ccccc1C1(N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccc(Cl)cc2F)c2ccc(C#N)cc21
InChIInChI=1S/C32H27ClFN5O4S/c1-2-43-29-6-4-3-5-25(29)32(38-17-15-37(16-18-38)24-11-13-36-14-12-24)26-19-22(21-35)7-9-28(26)39(31(32)40)44(41,42)30-10-8-23(33)20-27(30)34/h3-14,19-20H,2,15-18H2,1H3
InChIKeyLACXIKYNEVDTSG-UHFFFAOYSA-N
MW632.12 g/mol
LogP4.95
Rot. Bonds7

About 1-(4-chloro-2-fluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile

1-(4-chloro-2-fluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile (PubChem CID 68903162) has the molecular formula C32H27ClFN5O4S and a molecular weight of 632.12 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
PubChem CID68903162
Molecular FormulaC32H27ClFN5O4S
Molecular Weight632.12 g/mol
Exact Mass631.15
IUPAC Name1-(4-chloro-2-fluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
SMILESCCOc1ccccc1C1(N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccc(Cl)cc2F)c2ccc(C#N)cc21
InChIInChI=1S/C32H27ClFN5O4S/c1-2-43-29-6-4-3-5-25(29)32(38-17-15-37(16-18-38)24-11-13-36-14-12-24)26-19-22(21-35)7-9-28(26)39(31(32)40)44(41,42)30-10-8-23(33)20-27(30)34/h3-14,19-20H,2,15-18H2,1H3
InChIKeyLACXIKYNEVDTSG-UHFFFAOYSA-N
XLogP4.95
TPSA106.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.12
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(2-ethoxyphenyl)-2-oxo-1-(4-propan-2-ylphenyl)sulfonyl-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
CID 68908735
3-(2-ethoxyphenyl)-1-(4-ethylphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
CID 68906061
3-(2-ethoxyphenyl)-1-(3-methylquinolin-8-yl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
CID 25063252
3-(2-ethoxyphenyl)-1-(1-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
CID 68905069
5-chloro-1-(4-chlorophenyl)sulfonyl-3-(2-methoxyphenyl)-3-(4-pyridin-4-ylpiperazin-1-yl)indol-2-one
CID 68907053
1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-5-methoxyphenyl)-3-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-oxoindole-5-carbonitrile
CID 69031826
3-(2-ethoxyphenyl)-2-oxo-3-(5-pyridin-4-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-quinolin-8-ylsulfonylindole-5-carbonitrile
CID 77498019
3-(2-ethoxyphenyl)-1-(8-methoxyquinolin-5-yl)sulfonyl-3-(4-pyridin-4-ylpiperazin-1-yl)-2H-indole-5-carbonitrile
CID 140611725
3-(6-chloro-2-ethoxy-3-pyridinyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-2-oxoindole-5-carbonitrile
CID 87452265
N-[5-cyano-3-(2-ethoxyphenyl)-2-oxo-1-thiophen-3-ylsulfonylindol-3-yl]-4-pyridin-4-ylpiperazine-1-carboxamide
CID 11853584
1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-5-methoxyphenyl)-3-[6-(2-methyl-4-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile
CID 118513451
1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-5-methoxyphenyl)-2-oxo-3-[(1S,4S)-5-pyridin-4-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]indole-5-carbonitrile
CID 68906062

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile (CID 68903162) is 1-(4-chloro-2-fluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile is CCOc1ccccc1C1(N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccc(Cl)cc2F)c2ccc(C#N)cc21.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile?
The InChIKey is LACXIKYNEVDTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClFN5O4S/c1-2-43-29-6-4-3-5-25(29)32(38-17-15-37(16-18-38)24-11-13-36-14-12-24)26-19-22(21-35)7-9-28(26)39(31(32)40)44(41,42)30-10-8-23(33)20-27(30)34/h3-14,19-20H,2,15-18H2,1H3.
What are the key properties of 1-(4-chloro-2-fluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile?
1-(4-chloro-2-fluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile has a molecular weight of 632.12 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile is sourced from PubChem (CID 68903162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).