3-[1-[(2-fluorophenyl)methyl]-5-methyl-2-[2-(3-methylsulfonylpropylsulfonyl)acetyl]indol-3-yl]-1H-pyridin-2-one;11-[(2-fluorophenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one;3-methylsulfonylpropane-1-sulfonamide

C53H53F2N5O12S4 — CID 158857022

IUPAC3-[1-[(2-fluorophenyl)methyl]-5-methyl-2-[2-(3-methylsulfonylpropylsulfonyl)acetyl]indol-3-yl]-1H-pyridin-2-one;11-[(2-fluorophenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one;3-methylsulfonylpropane-1-sulfonamide
SMILESCS(=O)(=O)CCCS(N)(=O)=O.Cc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)CS(=O)(=O)CCCS(C)(=O)=O)n2Cc1ccccc1F.Cc1ccc2c(c1)c1c3cccnc3oc(=O)c1n2Cc1ccccc1F
InChIInChI=1S/C27H27FN2O6S2.C22H15FN2O2.C4H11NO4S2/c1-18-10-11-23-21(15-18)25(20-8-5-12-29-27(20)32)26(30(23)16-19-7-3-4-9-22(19)28)24(31)17-38(35,36)14-6-13-37(2,33)34;1-13-8-9-18-16(11-13)19-15-6-4-10-24-21(15)27-22(26)20(19)25(18)12-14-5-2-3-7-17(14)23;1-10(6,7)3-2-4-11(5,8)9/h3-5,7-12,15H,6,13-14,16-17H2,1-2H3,(H,29,32);2-11H,12H2,1H3;2-4H2,1H3,(H2,5,8,9)
InChIKeyJAEKXYMBMDUSAM-UHFFFAOYSA-N
MW1118.29 g/mol
LogP7.03
Rot. Bonds16

About 3-[1-[(2-fluorophenyl)methyl]-5-methyl-2-[2-(3-methylsulfonylpropylsulfonyl)acetyl]indol-3-yl]-1H-pyridin-2-one;11-[(2-fluorophenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one;3-methylsulfonylpropane-1-sulfonamide

3-[1-[(2-fluorophenyl)methyl]-5-methyl-2-[2-(3-methylsulfonylpropylsulfonyl)acetyl]indol-3-yl]-1H-pyridin-2-one;11-[(2-fluorophenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one;3-methylsulfonylpropane-1-sulfonamide (PubChem CID 158857022) has the molecular formula C53H53F2N5O12S4 and a molecular weight of 1118.29 g/mol. Its IUPAC name is 3-[1-[(2-fluorophenyl)methyl]-5-methyl-2-[2-(3-methylsulfonylpropylsulfonyl)acetyl]indol-3-yl]-1H-pyridin-2-one;11-[(2-fluorophenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one;3-methylsulfonylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-[1-[(2-fluorophenyl)methyl]-5-methyl-2-[2-(3-methylsulfonylpropylsulfonyl)acetyl]indol-3-yl]-1H-pyridin-2-one;11-[(2-fluorophenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one;3-methylsulfonylpropane-1-sulfonamide
PubChem CID158857022
Molecular FormulaC53H53F2N5O12S4
Molecular Weight1118.29 g/mol
Exact Mass1117.25
IUPAC Name3-[1-[(2-fluorophenyl)methyl]-5-methyl-2-[2-(3-methylsulfonylpropylsulfonyl)acetyl]indol-3-yl]-1H-pyridin-2-one;11-[(2-fluorophenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one;3-methylsulfonylpropane-1-sulfonamide
SMILESCS(=O)(=O)CCCS(N)(=O)=O.Cc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)CS(=O)(=O)CCCS(C)(=O)=O)n2Cc1ccccc1F.Cc1ccc2c(c1)c1c3cccnc3oc(=O)c1n2Cc1ccccc1F
InChIInChI=1S/C27H27FN2O6S2.C22H15FN2O2.C4H11NO4S2/c1-18-10-11-23-21(15-18)25(20-8-5-12-29-27(20)32)26(30(23)16-19-7-3-4-9-22(19)28)24(31)17-38(35,36)14-6-13-37(2,33)34;1-13-8-9-18-16(11-13)19-15-6-4-10-24-21(15)27-22(26)20(19)25(18)12-14-5-2-3-7-17(14)23;1-10(6,7)3-2-4-11(5,8)9/h3-5,7-12,15H,6,13-14,16-17H2,1-2H3,(H,29,32);2-11H,12H2,1H3;2-4H2,1H3,(H2,5,8,9)
InChIKeyJAEKXYMBMDUSAM-UHFFFAOYSA-N
XLogP7.03
TPSA265.47 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001118.29
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 3-[1-[(2-fluorophenyl)methyl]-5-methyl-2-[2-(3-methylsulfonylpropylsulfonyl)acetyl]indol-3-yl]-1H-pyridin-2-one;11-[(2-fluorophenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one;3-methylsulfonylpropane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

11-[(3-fluoro-2-methylphenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one
CID 58132314
11-[(2-chlorophenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one
CID 25217035
N-cyclopropylsulfanyl-1-[(2-fluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 143773362
1-[(2-fluorophenyl)methyl]-N-(3-methylsulfonylpropylsulfonyl)-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide
CID 58132651
1-[5-bromo-1-[(2-fluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)indol-2-yl]-2-ethylsulfonylethanone
CID 58132375
5-bromo-N-ethylsulfonyl-1-[(2-fluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 58132469
15-bromo-11-[(2,5-difluorophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one
CID 25218117
11-[(4-chloroquinolin-3-yl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one
CID 58240673
1-[(2-fluoro-3-methylphenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 58240990
1-[3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methylindol-2-yl]ethanone
CID 58240863
4-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-3-fluorobenzamide
CID 25217606
15-ethyl-11-[(2-fluoro-3-hydroxyphenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one
CID 25217037

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-fluorophenyl)methyl]-5-methyl-2-[2-(3-methylsulfonylpropylsulfonyl)acetyl]indol-3-yl]-1H-pyridin-2-one;11-[(2-fluorophenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one;3-methylsulfonylpropane-1-sulfonamide?
The IUPAC name of 3-[1-[(2-fluorophenyl)methyl]-5-methyl-2-[2-(3-methylsulfonylpropylsulfonyl)acetyl]indol-3-yl]-1H-pyridin-2-one;11-[(2-fluorophenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one;3-methylsulfonylpropane-1-sulfonamide (CID 158857022) is 3-[1-[(2-fluorophenyl)methyl]-5-methyl-2-[2-(3-methylsulfonylpropylsulfonyl)acetyl]indol-3-yl]-1H-pyridin-2-one;11-[(2-fluorophenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one;3-methylsulfonylpropane-1-sulfonamide.
What is the SMILES notation for 3-[1-[(2-fluorophenyl)methyl]-5-methyl-2-[2-(3-methylsulfonylpropylsulfonyl)acetyl]indol-3-yl]-1H-pyridin-2-one;11-[(2-fluorophenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one;3-methylsulfonylpropane-1-sulfonamide?
The canonical SMILES for 3-[1-[(2-fluorophenyl)methyl]-5-methyl-2-[2-(3-methylsulfonylpropylsulfonyl)acetyl]indol-3-yl]-1H-pyridin-2-one;11-[(2-fluorophenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one;3-methylsulfonylpropane-1-sulfonamide is CS(=O)(=O)CCCS(N)(=O)=O.Cc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)CS(=O)(=O)CCCS(C)(=O)=O)n2Cc1ccccc1F.Cc1ccc2c(c1)c1c3cccnc3oc(=O)c1n2Cc1ccccc1F.
What is the InChIKey of 3-[1-[(2-fluorophenyl)methyl]-5-methyl-2-[2-(3-methylsulfonylpropylsulfonyl)acetyl]indol-3-yl]-1H-pyridin-2-one;11-[(2-fluorophenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one;3-methylsulfonylpropane-1-sulfonamide?
The InChIKey is JAEKXYMBMDUSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O6S2.C22H15FN2O2.C4H11NO4S2/c1-18-10-11-23-21(15-18)25(20-8-5-12-29-27(20)32)26(30(23)16-19-7-3-4-9-22(19)28)24(31)17-38(35,36)14-6-13-37(2,33)34;1-13-8-9-18-16(11-13)19-15-6-4-10-24-21(15)27-22(26)20(19)25(18)12-14-5-2-3-7-17(14)23;1-10(6,7)3-2-4-11(5,8)9/h3-5,7-12,15H,6,13-14,16-17H2,1-2H3,(H,29,32);2-11H,12H2,1H3;2-4H2,1H3,(H2,5,8,9).
What are the key properties of 3-[1-[(2-fluorophenyl)methyl]-5-methyl-2-[2-(3-methylsulfonylpropylsulfonyl)acetyl]indol-3-yl]-1H-pyridin-2-one;11-[(2-fluorophenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one;3-methylsulfonylpropane-1-sulfonamide?
3-[1-[(2-fluorophenyl)methyl]-5-methyl-2-[2-(3-methylsulfonylpropylsulfonyl)acetyl]indol-3-yl]-1H-pyridin-2-one;11-[(2-fluorophenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one;3-methylsulfonylpropane-1-sulfonamide has a molecular weight of 1118.29 g/mol, XLogP of 7.03, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-fluorophenyl)methyl]-5-methyl-2-[2-(3-methylsulfonylpropylsulfonyl)acetyl]indol-3-yl]-1H-pyridin-2-one;11-[(2-fluorophenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one;3-methylsulfonylpropane-1-sulfonamide is sourced from PubChem (CID 158857022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).