3-(6-chloro-2-ethoxy-3-pyridinyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-2-oxoindole-5-carbonitrile

C32H30ClN7O5S — CID 87451777

IUPAC3-(6-chloro-2-ethoxy-3-pyridinyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-2-oxoindole-5-carbonitrile
SMILESCCOc1nc(Cl)ccc1C1(N2CCN(c3ccnc(C)c3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cn2)c2ccc(C#N)cc21
InChIInChI=1S/C32H30ClN7O5S/c1-4-45-30-25(7-9-28(33)37-30)32(39-15-13-38(14-16-39)23-11-12-35-21(2)17-23)26-18-22(19-34)5-8-27(26)40(31(32)41)46(42,43)29-10-6-24(44-3)20-36-29/h5-12,17-18,20H,4,13-16H2,1-3H3
InChIKeyZLSVWMNWYLPEOW-UHFFFAOYSA-N
MW660.16 g/mol
LogP3.91
Rot. Bonds8

About 3-(6-chloro-2-ethoxy-3-pyridinyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-2-oxoindole-5-carbonitrile

3-(6-chloro-2-ethoxy-3-pyridinyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-2-oxoindole-5-carbonitrile (PubChem CID 87451777) has the molecular formula C32H30ClN7O5S and a molecular weight of 660.16 g/mol. Its IUPAC name is 3-(6-chloro-2-ethoxy-3-pyridinyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-2-oxoindole-5-carbonitrile.

Molecular Properties

Compound Name3-(6-chloro-2-ethoxy-3-pyridinyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-2-oxoindole-5-carbonitrile
PubChem CID87451777
Molecular FormulaC32H30ClN7O5S
Molecular Weight660.16 g/mol
Exact Mass659.17
IUPAC Name3-(6-chloro-2-ethoxy-3-pyridinyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-2-oxoindole-5-carbonitrile
SMILESCCOc1nc(Cl)ccc1C1(N2CCN(c3ccnc(C)c3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cn2)c2ccc(C#N)cc21
InChIInChI=1S/C32H30ClN7O5S/c1-4-45-30-25(7-9-28(33)37-30)32(39-15-13-38(14-16-39)23-11-12-35-21(2)17-23)26-18-22(19-34)5-8-27(26)40(31(32)41)46(42,43)29-10-6-24(44-3)20-36-29/h5-12,17-18,20H,4,13-16H2,1-3H3
InChIKeyZLSVWMNWYLPEOW-UHFFFAOYSA-N
XLogP3.91
TPSA141.85 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.16
LogP ≤ 53.91
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-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-2-oxoindole-5-carbonitrile?
The IUPAC name of 3-(6-chloro-2-ethoxy-3-pyridinyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-2-oxoindole-5-carbonitrile (CID 87451777) is 3-(6-chloro-2-ethoxy-3-pyridinyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-2-oxoindole-5-carbonitrile.
What is the SMILES notation for 3-(6-chloro-2-ethoxy-3-pyridinyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-2-oxoindole-5-carbonitrile?
The canonical SMILES for 3-(6-chloro-2-ethoxy-3-pyridinyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-2-oxoindole-5-carbonitrile is CCOc1nc(Cl)ccc1C1(N2CCN(c3ccnc(C)c3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cn2)c2ccc(C#N)cc21.
What is the InChIKey of 3-(6-chloro-2-ethoxy-3-pyridinyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-2-oxoindole-5-carbonitrile?
The InChIKey is ZLSVWMNWYLPEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN7O5S/c1-4-45-30-25(7-9-28(33)37-30)32(39-15-13-38(14-16-39)23-11-12-35-21(2)17-23)26-18-22(19-34)5-8-27(26)40(31(32)41)46(42,43)29-10-6-24(44-3)20-36-29/h5-12,17-18,20H,4,13-16H2,1-3H3.
What are the key properties of 3-(6-chloro-2-ethoxy-3-pyridinyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-2-oxoindole-5-carbonitrile?
3-(6-chloro-2-ethoxy-3-pyridinyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-2-oxoindole-5-carbonitrile has a molecular weight of 660.16 g/mol, XLogP of 3.91, 8 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-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-2-oxoindole-5-carbonitrile is sourced from PubChem (CID 87451777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).