3-(6-chloro-2-ethoxy-3-pyridinyl)-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile

C33H31ClN6O6S — CID 87452314

IUPAC3-(6-chloro-2-ethoxy-3-pyridinyl)-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
SMILESCCOc1nc(Cl)ccc1C1(N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21
InChIInChI=1S/C33H31ClN6O6S/c1-4-46-31-25(7-10-30(34)37-31)33(39-17-15-38(16-18-39)23-11-13-36-14-12-23)26-19-22(21-35)5-8-27(26)40(32(33)41)47(42,43)29-9-6-24(44-2)20-28(29)45-3/h5-14,19-20H,4,15-18H2,1-3H3
InChIKeyJIWYUYNPSNUPTP-UHFFFAOYSA-N
MW675.17 g/mol
LogP4.22
Rot. Bonds9

About 3-(6-chloro-2-ethoxy-3-pyridinyl)-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile

3-(6-chloro-2-ethoxy-3-pyridinyl)-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile (PubChem CID 87452314) has the molecular formula C33H31ClN6O6S and a molecular weight of 675.17 g/mol. Its IUPAC name is 3-(6-chloro-2-ethoxy-3-pyridinyl)-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile.

Molecular Properties

Compound Name3-(6-chloro-2-ethoxy-3-pyridinyl)-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
PubChem CID87452314
Molecular FormulaC33H31ClN6O6S
Molecular Weight675.17 g/mol
Exact Mass674.17
IUPAC Name3-(6-chloro-2-ethoxy-3-pyridinyl)-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
SMILESCCOc1nc(Cl)ccc1C1(N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21
InChIInChI=1S/C33H31ClN6O6S/c1-4-46-31-25(7-10-30(34)37-31)33(39-17-15-38(16-18-39)23-11-13-36-14-12-23)26-19-22(21-35)5-8-27(26)40(32(33)41)47(42,43)29-9-6-24(44-2)20-28(29)45-3/h5-14,19-20H,4,15-18H2,1-3H3
InChIKeyJIWYUYNPSNUPTP-UHFFFAOYSA-N
XLogP4.22
TPSA138.19 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.17
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2-ethoxy-3-pyridinyl)-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile?
The IUPAC name of 3-(6-chloro-2-ethoxy-3-pyridinyl)-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile (CID 87452314) is 3-(6-chloro-2-ethoxy-3-pyridinyl)-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile.
What is the SMILES notation for 3-(6-chloro-2-ethoxy-3-pyridinyl)-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile?
The canonical SMILES for 3-(6-chloro-2-ethoxy-3-pyridinyl)-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile is CCOc1nc(Cl)ccc1C1(N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21.
What is the InChIKey of 3-(6-chloro-2-ethoxy-3-pyridinyl)-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile?
The InChIKey is JIWYUYNPSNUPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClN6O6S/c1-4-46-31-25(7-10-30(34)37-31)33(39-17-15-38(16-18-39)23-11-13-36-14-12-23)26-19-22(21-35)5-8-27(26)40(32(33)41)47(42,43)29-9-6-24(44-2)20-28(29)45-3/h5-14,19-20H,4,15-18H2,1-3H3.
What are the key properties of 3-(6-chloro-2-ethoxy-3-pyridinyl)-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile?
3-(6-chloro-2-ethoxy-3-pyridinyl)-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile has a molecular weight of 675.17 g/mol, XLogP of 4.22, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-ethoxy-3-pyridinyl)-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile is sourced from PubChem (CID 87452314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).