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

C35H35N5O4S — CID 68908735

IUPAC3-(2-ethoxyphenyl)-2-oxo-1-(4-propan-2-ylphenyl)sulfonyl-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
SMILESCCOc1ccccc1C1(N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccc(C(C)C)cc2)c2ccc(C#N)cc21
InChIInChI=1S/C35H35N5O4S/c1-4-44-33-8-6-5-7-30(33)35(39-21-19-38(20-22-39)28-15-17-37-18-16-28)31-23-26(24-36)9-14-32(31)40(34(35)41)45(42,43)29-12-10-27(11-13-29)25(2)3/h5-18,23,25H,4,19-22H2,1-3H3
InChIKeyZPNRQLDKQRUEEW-UHFFFAOYSA-N
MW621.76 g/mol
LogP5.28
Rot. Bonds8

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

3-(2-ethoxyphenyl)-2-oxo-1-(4-propan-2-ylphenyl)sulfonyl-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile (PubChem CID 68908735) has the molecular formula C35H35N5O4S and a molecular weight of 621.76 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-2-oxo-1-(4-propan-2-ylphenyl)sulfonyl-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-2-oxo-1-(4-propan-2-ylphenyl)sulfonyl-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
PubChem CID68908735
Molecular FormulaC35H35N5O4S
Molecular Weight621.76 g/mol
Exact Mass621.24
IUPAC Name3-(2-ethoxyphenyl)-2-oxo-1-(4-propan-2-ylphenyl)sulfonyl-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
SMILESCCOc1ccccc1C1(N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccc(C(C)C)cc2)c2ccc(C#N)cc21
InChIInChI=1S/C35H35N5O4S/c1-4-44-33-8-6-5-7-30(33)35(39-21-19-38(20-22-39)28-15-17-37-18-16-28)31-23-26(24-36)9-14-32(31)40(34(35)41)45(42,43)29-12-10-27(11-13-29)25(2)3/h5-18,23,25H,4,19-22H2,1-3H3
InChIKeyZPNRQLDKQRUEEW-UHFFFAOYSA-N
XLogP5.28
TPSA106.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.76
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

CID 87451777
CID 87451777
CID 25059334
CID 25059334
CID 68430068
CID 68430068
CID 68430080
CID 68430080
CID 68430310
CID 68430310
CID 68430815
CID 68430815
CID 68903270
CID 68903270
CID 68905047
CID 68905047
CID 68905198
CID 68905198
CID 68906357
CID 68906357
CID 68907119
CID 68907119
CID 68907121
CID 68907121

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenyl)-2-oxo-1-(4-propan-2-ylphenyl)sulfonyl-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile?
The IUPAC name of 3-(2-ethoxyphenyl)-2-oxo-1-(4-propan-2-ylphenyl)sulfonyl-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile (CID 68908735) is 3-(2-ethoxyphenyl)-2-oxo-1-(4-propan-2-ylphenyl)sulfonyl-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile.
What is the SMILES notation for 3-(2-ethoxyphenyl)-2-oxo-1-(4-propan-2-ylphenyl)sulfonyl-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile?
The canonical SMILES for 3-(2-ethoxyphenyl)-2-oxo-1-(4-propan-2-ylphenyl)sulfonyl-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile is CCOc1ccccc1C1(N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccc(C(C)C)cc2)c2ccc(C#N)cc21.
What is the InChIKey of 3-(2-ethoxyphenyl)-2-oxo-1-(4-propan-2-ylphenyl)sulfonyl-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile?
The InChIKey is ZPNRQLDKQRUEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O4S/c1-4-44-33-8-6-5-7-30(33)35(39-21-19-38(20-22-39)28-15-17-37-18-16-28)31-23-26(24-36)9-14-32(31)40(34(35)41)45(42,43)29-12-10-27(11-13-29)25(2)3/h5-18,23,25H,4,19-22H2,1-3H3.
What are the key properties of 3-(2-ethoxyphenyl)-2-oxo-1-(4-propan-2-ylphenyl)sulfonyl-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile?
3-(2-ethoxyphenyl)-2-oxo-1-(4-propan-2-ylphenyl)sulfonyl-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile has a molecular weight of 621.76 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-2-oxo-1-(4-propan-2-ylphenyl)sulfonyl-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile is sourced from PubChem (CID 68908735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).