2-[3,5-dichloro-4-[3-(cyclopropylmethyl)-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C29H21Cl2N5O5S — CID 155268235

IUPAC2-[3,5-dichloro-4-[3-(cyclopropylmethyl)-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2cc(CC3CC3)c3cc(Oc4c(Cl)cc(-n5nc(C#N)c(=O)[nH]c5=O)cc4Cl)ccc32)cc1
InChIInChI=1S/C29H21Cl2N5O5S/c1-16-2-7-21(8-3-16)42(39,40)35-15-18(10-17-4-5-17)22-13-20(6-9-26(22)35)41-27-23(30)11-19(12-24(27)31)36-29(38)33-28(37)25(14-32)34-36/h2-3,6-9,11-13,15,17H,4-5,10H2,1H3,(H,33,37,38)
InChIKeyRXBLZEMWILGAGR-UHFFFAOYSA-N
MW622.49 g/mol
LogP5.34
Rot. Bonds7

About 2-[3,5-dichloro-4-[3-(cyclopropylmethyl)-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-[3-(cyclopropylmethyl)-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 155268235) has the molecular formula C29H21Cl2N5O5S and a molecular weight of 622.49 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[3-(cyclopropylmethyl)-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[3-(cyclopropylmethyl)-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID155268235
Molecular FormulaC29H21Cl2N5O5S
Molecular Weight622.49 g/mol
Exact Mass621.06
IUPAC Name2-[3,5-dichloro-4-[3-(cyclopropylmethyl)-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2cc(CC3CC3)c3cc(Oc4c(Cl)cc(-n5nc(C#N)c(=O)[nH]c5=O)cc4Cl)ccc32)cc1
InChIInChI=1S/C29H21Cl2N5O5S/c1-16-2-7-21(8-3-16)42(39,40)35-15-18(10-17-4-5-17)22-13-20(6-9-26(22)35)41-27-23(30)11-19(12-24(27)31)36-29(38)33-28(37)25(14-32)34-36/h2-3,6-9,11-13,15,17H,4-5,10H2,1H3,(H,33,37,38)
InChIKeyRXBLZEMWILGAGR-UHFFFAOYSA-N
XLogP5.34
TPSA139.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.49
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[3-(cyclopropylmethyl)-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3,5-dichloro-4-[3-(cyclopropylmethyl)-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 155268235) is 2-[3,5-dichloro-4-[3-(cyclopropylmethyl)-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3,5-dichloro-4-[3-(cyclopropylmethyl)-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3,5-dichloro-4-[3-(cyclopropylmethyl)-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is Cc1ccc(S(=O)(=O)n2cc(CC3CC3)c3cc(Oc4c(Cl)cc(-n5nc(C#N)c(=O)[nH]c5=O)cc4Cl)ccc32)cc1.
What is the InChIKey of 2-[3,5-dichloro-4-[3-(cyclopropylmethyl)-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is RXBLZEMWILGAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Cl2N5O5S/c1-16-2-7-21(8-3-16)42(39,40)35-15-18(10-17-4-5-17)22-13-20(6-9-26(22)35)41-27-23(30)11-19(12-24(27)31)36-29(38)33-28(37)25(14-32)34-36/h2-3,6-9,11-13,15,17H,4-5,10H2,1H3,(H,33,37,38).
What are the key properties of 2-[3,5-dichloro-4-[3-(cyclopropylmethyl)-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[3-(cyclopropylmethyl)-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 622.49 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[3-(cyclopropylmethyl)-1-(4-methylphenyl)sulfonylindol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 155268235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).