5-[5-[3-benzyl-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one

C30H28N4O2S — CID 166916228

IUPAC5-[5-[3-benzyl-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
SMILESCc1cc2c(cnn2-c2ccc(=O)n(C)c2)cc1C1(Cc2ccccc2)CCN(C(=O)c2ccsc2)C1
InChIInChI=1S/C30H28N4O2S/c1-21-14-27-24(17-31-34(27)25-8-9-28(35)32(2)18-25)15-26(21)30(16-22-6-4-3-5-7-22)11-12-33(20-30)29(36)23-10-13-37-19-23/h3-10,13-15,17-19H,11-12,16,20H2,1-2H3
InChIKeyDFICZFGWSYOPEZ-UHFFFAOYSA-N
MW508.65 g/mol
LogP5.12
Rot. Bonds5

About 5-[5-[3-benzyl-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one

5-[5-[3-benzyl-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one (PubChem CID 166916228) has the molecular formula C30H28N4O2S and a molecular weight of 508.65 g/mol. Its IUPAC name is 5-[5-[3-benzyl-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[5-[3-benzyl-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
PubChem CID166916228
Molecular FormulaC30H28N4O2S
Molecular Weight508.65 g/mol
Exact Mass508.19
IUPAC Name5-[5-[3-benzyl-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
SMILESCc1cc2c(cnn2-c2ccc(=O)n(C)c2)cc1C1(Cc2ccccc2)CCN(C(=O)c2ccsc2)C1
InChIInChI=1S/C30H28N4O2S/c1-21-14-27-24(17-31-34(27)25-8-9-28(35)32(2)18-25)15-26(21)30(16-22-6-4-3-5-7-22)11-12-33(20-30)29(36)23-10-13-37-19-23/h3-10,13-15,17-19H,11-12,16,20H2,1-2H3
InChIKeyDFICZFGWSYOPEZ-UHFFFAOYSA-N
XLogP5.12
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.65
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-Ethyl-19-methyl-7-(thiophene-2-carbonyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
CID 11294266
5-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one
CID 146216715
19-Methyl-3-(2-methylpropyl)-7-(4-methylthiophene-2-carbonyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
CID 11214363
19-Methyl-3-propan-2-yl-7-(thiophene-2-carbonyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
CID 11420237
19-Methyl-3-(2-methylpropyl)-7-(thiophene-2-carbonyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
CID 11443317
19-Methyl-3-(2-methylpropyl)-7-(thiophene-3-carbonyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
CID 11443318
19-Methyl-3-propyl-7-(thiophene-2-carbonyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
CID 11454462
19-Methyl-7-(thiophene-2-carbonyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
CID 11476141
N-{19-methyl-14-oxo-3-propyl-3,13,19,20-tetraazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(16),2(10),4,6,8,11(15),17,20-octaen-7-yl}thiophene-2-carboxamide
CID 44418453
N-[19-methyl-3-(2-methylpropyl)-14-oxo-3,13,19,20-tetraazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(16),2(10),4,6,8,11(15),17,20-octaen-7-yl]thiophene-2-carboxamide
CID 44418460
19-Methyl-3-(2-methylpropyl)-7-(3-methylthiophene-2-carbonyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
CID 44453489
5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-6H-thieno[2,3-c]pyrrol-4-one
CID 146216704

Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-benzyl-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[5-[3-benzyl-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one (CID 166916228) is 5-[5-[3-benzyl-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[5-[3-benzyl-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[5-[3-benzyl-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one is Cc1cc2c(cnn2-c2ccc(=O)n(C)c2)cc1C1(Cc2ccccc2)CCN(C(=O)c2ccsc2)C1.
What is the InChIKey of 5-[5-[3-benzyl-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?
The InChIKey is DFICZFGWSYOPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O2S/c1-21-14-27-24(17-31-34(27)25-8-9-28(35)32(2)18-25)15-26(21)30(16-22-6-4-3-5-7-22)11-12-33(20-30)29(36)23-10-13-37-19-23/h3-10,13-15,17-19H,11-12,16,20H2,1-2H3.
What are the key properties of 5-[5-[3-benzyl-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?
5-[5-[3-benzyl-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one has a molecular weight of 508.65 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-benzyl-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 166916228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).