5-methyl-1-[1-[[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide

C31H32N6O3S — CID 137457203

IUPAC5-methyl-1-[1-[[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide
SMILESCc1cc(C(N)=O)nn1-c1ccc2c(ccn2Cc2ccc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)cc2)c1
InChIInChI=1S/C31H32N6O3S/c1-22-19-29(31(32)38)33-37(22)27-9-12-30-26(20-27)13-14-35(30)21-23-3-5-24(6-4-23)25-7-10-28(11-8-25)41(39,40)36-17-15-34(2)16-18-36/h3-14,19-20H,15-18,21H2,1-2H3,(H2,32,38)
InChIKeyYXROIVILMCORFJ-UHFFFAOYSA-N
MW568.70 g/mol
LogP3.89
Rot. Bonds7

About 5-methyl-1-[1-[[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide

5-methyl-1-[1-[[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide (PubChem CID 137457203) has the molecular formula C31H32N6O3S and a molecular weight of 568.70 g/mol. Its IUPAC name is 5-methyl-1-[1-[[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-1-[1-[[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide
PubChem CID137457203
Molecular FormulaC31H32N6O3S
Molecular Weight568.70 g/mol
Exact Mass568.23
IUPAC Name5-methyl-1-[1-[[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide
SMILESCc1cc(C(N)=O)nn1-c1ccc2c(ccn2Cc2ccc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)cc2)c1
InChIInChI=1S/C31H32N6O3S/c1-22-19-29(31(32)38)33-37(22)27-9-12-30-26(20-27)13-14-35(30)21-23-3-5-24(6-4-23)25-7-10-28(11-8-25)41(39,40)36-17-15-34(2)16-18-36/h3-14,19-20H,15-18,21H2,1-2H3,(H2,32,38)
InChIKeyYXROIVILMCORFJ-UHFFFAOYSA-N
XLogP3.89
TPSA106.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.70
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[[(3R)-1-methylpyrrolidin-3-yl]methyl]phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide
CID 137442938
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
1-[1-[[4-[4-(dimethylcarbamoyl)phenyl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide
CID 137443143
1-[1-[[4-(1H-indol-6-yl)phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide
CID 137442916
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-(1-methylpyrrolidin-3-yl)phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide
CID 137442922
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-[4-(2-hydroxyethylsulfanyl)phenyl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide
CID 137457345
1-[1-[[4-[(3R,3aR,5R,6aR)-3-(cyclopropylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide
CID 140965510
1-[1-[(4-methylphenyl)methyl]indol-5-yl]sulfonylpiperidine-4-carboxylic acid
CID 53213423

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[1-[[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide?
The IUPAC name of 5-methyl-1-[1-[[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide (CID 137457203) is 5-methyl-1-[1-[[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 5-methyl-1-[1-[[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide?
The canonical SMILES for 5-methyl-1-[1-[[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide is Cc1cc(C(N)=O)nn1-c1ccc2c(ccn2Cc2ccc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)cc2)c1.
What is the InChIKey of 5-methyl-1-[1-[[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide?
The InChIKey is YXROIVILMCORFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O3S/c1-22-19-29(31(32)38)33-37(22)27-9-12-30-26(20-27)13-14-35(30)21-23-3-5-24(6-4-23)25-7-10-28(11-8-25)41(39,40)36-17-15-34(2)16-18-36/h3-14,19-20H,15-18,21H2,1-2H3,(H2,32,38).
What are the key properties of 5-methyl-1-[1-[[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide?
5-methyl-1-[1-[[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide has a molecular weight of 568.70 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[1-[[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 137457203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).