fluorobenzene;2-hydroxypropane-1,2,3-tricarboxylic acid;3-[(4-methylpiperazin-1-yl)methyl]-5-prop-2-enylsulfonyl-1H-indole

C29H36FN3O9S — CID 174700858

IUPACfluorobenzene;2-hydroxypropane-1,2,3-tricarboxylic acid;3-[(4-methylpiperazin-1-yl)methyl]-5-prop-2-enylsulfonyl-1H-indole
SMILESC=CCS(=O)(=O)c1ccc2[nH]cc(CN3CCN(C)CC3)c2c1.Fc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C17H23N3O2S.C6H5F.C6H8O7/c1-3-10-23(21,22)15-4-5-17-16(11-15)14(12-18-17)13-20-8-6-19(2)7-9-20;7-6-4-2-1-3-5-6;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-5,11-12,18H,1,6-10,13H2,2H3;1-5H;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyYMCPBEXDRFXCCR-UHFFFAOYSA-N
MW621.68 g/mol
LogP2.45
Rot. Bonds10

About fluorobenzene;2-hydroxypropane-1,2,3-tricarboxylic acid;3-[(4-methylpiperazin-1-yl)methyl]-5-prop-2-enylsulfonyl-1H-indole

fluorobenzene;2-hydroxypropane-1,2,3-tricarboxylic acid;3-[(4-methylpiperazin-1-yl)methyl]-5-prop-2-enylsulfonyl-1H-indole (PubChem CID 174700858) has the molecular formula C29H36FN3O9S and a molecular weight of 621.68 g/mol. Its IUPAC name is fluorobenzene;2-hydroxypropane-1,2,3-tricarboxylic acid;3-[(4-methylpiperazin-1-yl)methyl]-5-prop-2-enylsulfonyl-1H-indole.

Molecular Properties

Compound Namefluorobenzene;2-hydroxypropane-1,2,3-tricarboxylic acid;3-[(4-methylpiperazin-1-yl)methyl]-5-prop-2-enylsulfonyl-1H-indole
PubChem CID174700858
Molecular FormulaC29H36FN3O9S
Molecular Weight621.68 g/mol
Exact Mass621.22
IUPAC Namefluorobenzene;2-hydroxypropane-1,2,3-tricarboxylic acid;3-[(4-methylpiperazin-1-yl)methyl]-5-prop-2-enylsulfonyl-1H-indole
SMILESC=CCS(=O)(=O)c1ccc2[nH]cc(CN3CCN(C)CC3)c2c1.Fc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C17H23N3O2S.C6H5F.C6H8O7/c1-3-10-23(21,22)15-4-5-17-16(11-15)14(12-18-17)13-20-8-6-19(2)7-9-20;7-6-4-2-1-3-5-6;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-5,11-12,18H,1,6-10,13H2,2H3;1-5H;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyYMCPBEXDRFXCCR-UHFFFAOYSA-N
XLogP2.45
TPSA188.54 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.68
LogP ≤ 52.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

cumene;5-prop-2-enylsulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-indole
CID 174700903
2-(5-fluoro-1H-indol-3-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 110700238
1-(benzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole;5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-1H-indole
CID 162059237
N-[4-(4-fluorophenyl)-1-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671507
N-[1-[(7-ethyl-1H-indol-3-yl)methyl]-4-(2-fluorophenyl)piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671443
1-(4-benzylpiperazin-1-yl)-2-(5-chloro-1H-indol-3-yl)ethanone
CID 110411979
3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1H-indole
CID 878346
3-(5-methylsulfonyl-1H-indol-3-yl)propanoic acid
CID 83984871
oxalic acid;3-[(4-propylsulfonylpiperazin-1-yl)methyl]-1H-indole
CID 2900301
3-[(4-benzylpiperazin-1-yl)methyl]-1H-indol-5-amine
CID 18894
4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid)
CID 46840136
N-[4-(4-fluorophenyl)-1-[[2-(2-methylprop-2-enoxy)phenyl]methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671501

Frequently Asked Questions

What is the IUPAC name of fluorobenzene;2-hydroxypropane-1,2,3-tricarboxylic acid;3-[(4-methylpiperazin-1-yl)methyl]-5-prop-2-enylsulfonyl-1H-indole?
The IUPAC name of fluorobenzene;2-hydroxypropane-1,2,3-tricarboxylic acid;3-[(4-methylpiperazin-1-yl)methyl]-5-prop-2-enylsulfonyl-1H-indole (CID 174700858) is fluorobenzene;2-hydroxypropane-1,2,3-tricarboxylic acid;3-[(4-methylpiperazin-1-yl)methyl]-5-prop-2-enylsulfonyl-1H-indole.
What is the SMILES notation for fluorobenzene;2-hydroxypropane-1,2,3-tricarboxylic acid;3-[(4-methylpiperazin-1-yl)methyl]-5-prop-2-enylsulfonyl-1H-indole?
The canonical SMILES for fluorobenzene;2-hydroxypropane-1,2,3-tricarboxylic acid;3-[(4-methylpiperazin-1-yl)methyl]-5-prop-2-enylsulfonyl-1H-indole is C=CCS(=O)(=O)c1ccc2[nH]cc(CN3CCN(C)CC3)c2c1.Fc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of fluorobenzene;2-hydroxypropane-1,2,3-tricarboxylic acid;3-[(4-methylpiperazin-1-yl)methyl]-5-prop-2-enylsulfonyl-1H-indole?
The InChIKey is YMCPBEXDRFXCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S.C6H5F.C6H8O7/c1-3-10-23(21,22)15-4-5-17-16(11-15)14(12-18-17)13-20-8-6-19(2)7-9-20;7-6-4-2-1-3-5-6;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-5,11-12,18H,1,6-10,13H2,2H3;1-5H;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of fluorobenzene;2-hydroxypropane-1,2,3-tricarboxylic acid;3-[(4-methylpiperazin-1-yl)methyl]-5-prop-2-enylsulfonyl-1H-indole?
fluorobenzene;2-hydroxypropane-1,2,3-tricarboxylic acid;3-[(4-methylpiperazin-1-yl)methyl]-5-prop-2-enylsulfonyl-1H-indole has a molecular weight of 621.68 g/mol, XLogP of 2.45, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for fluorobenzene;2-hydroxypropane-1,2,3-tricarboxylic acid;3-[(4-methylpiperazin-1-yl)methyl]-5-prop-2-enylsulfonyl-1H-indole is sourced from PubChem (CID 174700858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).