1-[1-[[4-[4-(2-hydroxyethylsulfanyl)phenyl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide

C28H26N4O2S — CID 137457345

IUPAC1-[1-[[4-[4-(2-hydroxyethylsulfanyl)phenyl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(N)=O)nn1-c1ccc2c(ccn2Cc2ccc(-c3ccc(SCCO)cc3)cc2)c1
InChIInChI=1S/C28H26N4O2S/c1-19-16-26(28(29)34)30-32(19)24-8-11-27-23(17-24)12-13-31(27)18-20-2-4-21(5-3-20)22-6-9-25(10-7-22)35-15-14-33/h2-13,16-17,33H,14-15,18H2,1H3,(H2,29,34)
InChIKeyGPSDTMKERBPBTI-UHFFFAOYSA-N
MW482.61 g/mol
LogP5.03
Rot. Bonds8

About 1-[1-[[4-[4-(2-hydroxyethylsulfanyl)phenyl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide

1-[1-[[4-[4-(2-hydroxyethylsulfanyl)phenyl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide (PubChem CID 137457345) has the molecular formula C28H26N4O2S and a molecular weight of 482.61 g/mol. Its IUPAC name is 1-[1-[[4-[4-(2-hydroxyethylsulfanyl)phenyl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[1-[[4-[4-(2-hydroxyethylsulfanyl)phenyl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide
PubChem CID137457345
Molecular FormulaC28H26N4O2S
Molecular Weight482.61 g/mol
Exact Mass482.18
IUPAC Name1-[1-[[4-[4-(2-hydroxyethylsulfanyl)phenyl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(N)=O)nn1-c1ccc2c(ccn2Cc2ccc(-c3ccc(SCCO)cc3)cc2)c1
InChIInChI=1S/C28H26N4O2S/c1-19-16-26(28(29)34)30-32(19)24-8-11-27-23(17-24)12-13-31(27)18-20-2-4-21(5-3-20)22-6-9-25(10-7-22)35-15-14-33/h2-13,16-17,33H,14-15,18H2,1H3,(H2,29,34)
InChIKeyGPSDTMKERBPBTI-UHFFFAOYSA-N
XLogP5.03
TPSA86.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.61
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide
CID 137457233
1-[1-[[4-(1H-indol-6-yl)phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide
CID 137442916
1-[1-[[4-[4-(dimethylcarbamoyl)phenyl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide
CID 137443143
1-[1-[[4-(3-fluoro-4-hydroxyphenyl)phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide
CID 137457232
5-methyl-1-[1-[[4-(3-sulfamoylphenyl)phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide
CID 137497546
1-[1-[[4-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide
CID 137457593
5-methyl-1-[1-[[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide
CID 137457203
4-[4-[[5-(3-carbamoyl-5-methylpyrazol-1-yl)indol-1-yl]methyl]phenyl]-6,6-dimethyl-2,5-dihydropyridine-1-carboxylic acid
CID 175012223
1-[1-[[4-[(3aS,6aR)-2-methyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide
CID 137442912
5-methyl-1-[1-[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide
CID 137457445
5-methyl-1-[1-[[4-[[(3R)-1-methylpyrrolidin-3-yl]methyl]phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide
CID 137442938
5-methyl-1-[1-[[4-(1-methylpyrrolidin-3-yl)phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide
CID 137442922

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-[4-(2-hydroxyethylsulfanyl)phenyl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 1-[1-[[4-[4-(2-hydroxyethylsulfanyl)phenyl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide (CID 137457345) is 1-[1-[[4-[4-(2-hydroxyethylsulfanyl)phenyl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[1-[[4-[4-(2-hydroxyethylsulfanyl)phenyl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-[1-[[4-[4-(2-hydroxyethylsulfanyl)phenyl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide is Cc1cc(C(N)=O)nn1-c1ccc2c(ccn2Cc2ccc(-c3ccc(SCCO)cc3)cc2)c1.
What is the InChIKey of 1-[1-[[4-[4-(2-hydroxyethylsulfanyl)phenyl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide?
The InChIKey is GPSDTMKERBPBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2S/c1-19-16-26(28(29)34)30-32(19)24-8-11-27-23(17-24)12-13-31(27)18-20-2-4-21(5-3-20)22-6-9-25(10-7-22)35-15-14-33/h2-13,16-17,33H,14-15,18H2,1H3,(H2,29,34).
What are the key properties of 1-[1-[[4-[4-(2-hydroxyethylsulfanyl)phenyl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide?
1-[1-[[4-[4-(2-hydroxyethylsulfanyl)phenyl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide has a molecular weight of 482.61 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[4-[4-(2-hydroxyethylsulfanyl)phenyl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 137457345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).