sodium;5-chloro-1-[2-[4-[2-[(4-methylsulfonylphenyl)carbamoyl]phenyl]piperazin-1-yl]-2-oxoethyl]indole-2-carboxylic acid;ethyl 5-chloro-1-[2-[4-[2-[(4-methylsulfonylphenyl)carbamoyl]phenyl]piperazin-1-yl]-2-oxoethyl]indole-2-carboxylate;hydroxide

C60H59Cl2N8NaO13S2 — CID 157298904

IUPACsodium;5-chloro-1-[2-[4-[2-[(4-methylsulfonylphenyl)carbamoyl]phenyl]piperazin-1-yl]-2-oxoethyl]indole-2-carboxylic acid;ethyl 5-chloro-1-[2-[4-[2-[(4-methylsulfonylphenyl)carbamoyl]phenyl]piperazin-1-yl]-2-oxoethyl]indole-2-carboxylate;hydroxide
SMILESCCOC(=O)c1cc2cc(Cl)ccc2n1CC(=O)N1CCN(c2ccccc2C(=O)Nc2ccc(S(C)(=O)=O)cc2)CC1.CS(=O)(=O)c1ccc(NC(=O)c2ccccc2N2CCN(C(=O)Cn3c(C(=O)O)cc4cc(Cl)ccc43)CC2)cc1.[Na+].[OH-]
InChIInChI=1S/C31H31ClN4O6S.C29H27ClN4O6S.Na.H2O/c1-3-42-31(39)28-19-21-18-22(32)8-13-26(21)36(28)20-29(37)35-16-14-34(15-17-35)27-7-5-4-6-25(27)30(38)33-23-9-11-24(12-10-23)43(2,40)41;1-41(39,40)22-9-7-21(8-10-22)31-28(36)23-4-2-3-5-25(23)32-12-14-33(15-13-32)27(35)18-34-24-11-6-20(30)16-19(24)17-26(34)29(37)38;;/h4-13,18-19H,3,14-17,20H2,1-2H3,(H,33,38);2-11,16-17H,12-15,18H2,1H3,(H,31,36)(H,37,38);;1H2/q;;+1;/p-1
InChIKeyBBQWKMXGNXMCHD-UHFFFAOYSA-M
MW1258.20 g/mol
LogP5.30
Rot. Bonds15

About sodium;5-chloro-1-[2-[4-[2-[(4-methylsulfonylphenyl)carbamoyl]phenyl]piperazin-1-yl]-2-oxoethyl]indole-2-carboxylic acid;ethyl 5-chloro-1-[2-[4-[2-[(4-methylsulfonylphenyl)carbamoyl]phenyl]piperazin-1-yl]-2-oxoethyl]indole-2-carboxylate;hydroxide

sodium;5-chloro-1-[2-[4-[2-[(4-methylsulfonylphenyl)carbamoyl]phenyl]piperazin-1-yl]-2-oxoethyl]indole-2-carboxylic acid;ethyl 5-chloro-1-[2-[4-[2-[(4-methylsulfonylphenyl)carbamoyl]phenyl]piperazin-1-yl]-2-oxoethyl]indole-2-carboxylate;hydroxide (PubChem CID 157298904) has the molecular formula C60H59Cl2N8NaO13S2 and a molecular weight of 1258.20 g/mol. Its IUPAC name is sodium;5-chloro-1-[2-[4-[2-[(4-methylsulfonylphenyl)carbamoyl]phenyl]piperazin-1-yl]-2-oxoethyl]indole-2-carboxylic acid;ethyl 5-chloro-1-[2-[4-[2-[(4-methylsulfonylphenyl)carbamoyl]phenyl]piperazin-1-yl]-2-oxoethyl]indole-2-carboxylate;hydroxide.

Molecular Properties

Compound Namesodium;5-chloro-1-[2-[4-[2-[(4-methylsulfonylphenyl)carbamoyl]phenyl]piperazin-1-yl]-2-oxoethyl]indole-2-carboxylic acid;ethyl 5-chloro-1-[2-[4-[2-[(4-methylsulfonylphenyl)carbamoyl]phenyl]piperazin-1-yl]-2-oxoethyl]indole-2-carboxylate;hydroxide
PubChem CID157298904
Molecular FormulaC60H59Cl2N8NaO13S2
Molecular Weight1258.20 g/mol
Exact Mass1256.29
IUPAC Namesodium;5-chloro-1-[2-[4-[2-[(4-methylsulfonylphenyl)carbamoyl]phenyl]piperazin-1-yl]-2-oxoethyl]indole-2-carboxylic acid;ethyl 5-chloro-1-[2-[4-[2-[(4-methylsulfonylphenyl)carbamoyl]phenyl]piperazin-1-yl]-2-oxoethyl]indole-2-carboxylate;hydroxide
SMILESCCOC(=O)c1cc2cc(Cl)ccc2n1CC(=O)N1CCN(c2ccccc2C(=O)Nc2ccc(S(C)(=O)=O)cc2)CC1.CS(=O)(=O)c1ccc(NC(=O)c2ccccc2N2CCN(C(=O)Cn3c(C(=O)O)cc4cc(Cl)ccc43)CC2)cc1.[Na+].[OH-]
InChIInChI=1S/C31H31ClN4O6S.C29H27ClN4O6S.Na.H2O/c1-3-42-31(39)28-19-21-18-22(32)8-13-26(21)36(28)20-29(37)35-16-14-34(15-17-35)27-7-5-4-6-25(27)30(38)33-23-9-11-24(12-10-23)43(2,40)41;1-41(39,40)22-9-7-21(8-10-22)31-28(36)23-4-2-3-5-25(23)32-12-14-33(15-13-32)27(35)18-34-24-11-6-20(30)16-19(24)17-26(34)29(37)38;;/h4-13,18-19H,3,14-17,20H2,1-2H3,(H,33,38);2-11,16-17H,12-15,18H2,1H3,(H,31,36)(H,37,38);;1H2/q;;+1;/p-1
InChIKeyBBQWKMXGNXMCHD-UHFFFAOYSA-M
XLogP5.30
TPSA277.04 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001258.20
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze sodium;5-chloro-1-[2-[4-[2-[(4-methylsulfonylphenyl)carbamoyl]phenyl]piperazin-1-yl]-2-oxoethyl]indole-2-carboxylic acid;ethyl 5-chloro-1-[2-[4-[2-[(4-methylsulfonylphenyl)carbamoyl]phenyl]piperazin-1-yl]-2-oxoethyl]indole-2-carboxylate;hydroxide with MolForge

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Related Compounds

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ethyl 4-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]benzoate
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N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-nitrobenzamide
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CID 59548921
methyl 2-[4-[(4-chlorophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113008
ethyl 4-[(2-methylsulfonylbenzoyl)amino]benzoate
CID 7267042
ethyl 4-[[4-chloro-2-(tetrazol-1-yl)benzoyl]amino]benzoate
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ethyl 4-[[5-chloro-2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]benzoate
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ethyl 3-amino-4-[[1-(benzenesulfonyl)-5-chloroindole-2-carbonyl]amino]benzoate
CID 139995122

Frequently Asked Questions

What is the IUPAC name of sodium;5-chloro-1-[2-[4-[2-[(4-methylsulfonylphenyl)carbamoyl]phenyl]piperazin-1-yl]-2-oxoethyl]indole-2-carboxylic acid;ethyl 5-chloro-1-[2-[4-[2-[(4-methylsulfonylphenyl)carbamoyl]phenyl]piperazin-1-yl]-2-oxoethyl]indole-2-carboxylate;hydroxide?
The IUPAC name of sodium;5-chloro-1-[2-[4-[2-[(4-methylsulfonylphenyl)carbamoyl]phenyl]piperazin-1-yl]-2-oxoethyl]indole-2-carboxylic acid;ethyl 5-chloro-1-[2-[4-[2-[(4-methylsulfonylphenyl)carbamoyl]phenyl]piperazin-1-yl]-2-oxoethyl]indole-2-carboxylate;hydroxide (CID 157298904) is sodium;5-chloro-1-[2-[4-[2-[(4-methylsulfonylphenyl)carbamoyl]phenyl]piperazin-1-yl]-2-oxoethyl]indole-2-carboxylic acid;ethyl 5-chloro-1-[2-[4-[2-[(4-methylsulfonylphenyl)carbamoyl]phenyl]piperazin-1-yl]-2-oxoethyl]indole-2-carboxylate;hydroxide.
What is the SMILES notation for sodium;5-chloro-1-[2-[4-[2-[(4-methylsulfonylphenyl)carbamoyl]phenyl]piperazin-1-yl]-2-oxoethyl]indole-2-carboxylic acid;ethyl 5-chloro-1-[2-[4-[2-[(4-methylsulfonylphenyl)carbamoyl]phenyl]piperazin-1-yl]-2-oxoethyl]indole-2-carboxylate;hydroxide?
The canonical SMILES for sodium;5-chloro-1-[2-[4-[2-[(4-methylsulfonylphenyl)carbamoyl]phenyl]piperazin-1-yl]-2-oxoethyl]indole-2-carboxylic acid;ethyl 5-chloro-1-[2-[4-[2-[(4-methylsulfonylphenyl)carbamoyl]phenyl]piperazin-1-yl]-2-oxoethyl]indole-2-carboxylate;hydroxide is CCOC(=O)c1cc2cc(Cl)ccc2n1CC(=O)N1CCN(c2ccccc2C(=O)Nc2ccc(S(C)(=O)=O)cc2)CC1.CS(=O)(=O)c1ccc(NC(=O)c2ccccc2N2CCN(C(=O)Cn3c(C(=O)O)cc4cc(Cl)ccc43)CC2)cc1.[Na+].[OH-].
What is the InChIKey of sodium;5-chloro-1-[2-[4-[2-[(4-methylsulfonylphenyl)carbamoyl]phenyl]piperazin-1-yl]-2-oxoethyl]indole-2-carboxylic acid;ethyl 5-chloro-1-[2-[4-[2-[(4-methylsulfonylphenyl)carbamoyl]phenyl]piperazin-1-yl]-2-oxoethyl]indole-2-carboxylate;hydroxide?
The InChIKey is BBQWKMXGNXMCHD-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H31ClN4O6S.C29H27ClN4O6S.Na.H2O/c1-3-42-31(39)28-19-21-18-22(32)8-13-26(21)36(28)20-29(37)35-16-14-34(15-17-35)27-7-5-4-6-25(27)30(38)33-23-9-11-24(12-10-23)43(2,40)41;1-41(39,40)22-9-7-21(8-10-22)31-28(36)23-4-2-3-5-25(23)32-12-14-33(15-13-32)27(35)18-34-24-11-6-20(30)16-19(24)17-26(34)29(37)38;;/h4-13,18-19H,3,14-17,20H2,1-2H3,(H,33,38);2-11,16-17H,12-15,18H2,1H3,(H,31,36)(H,37,38);;1H2/q;;+1;/p-1.
What are the key properties of sodium;5-chloro-1-[2-[4-[2-[(4-methylsulfonylphenyl)carbamoyl]phenyl]piperazin-1-yl]-2-oxoethyl]indole-2-carboxylic acid;ethyl 5-chloro-1-[2-[4-[2-[(4-methylsulfonylphenyl)carbamoyl]phenyl]piperazin-1-yl]-2-oxoethyl]indole-2-carboxylate;hydroxide?
sodium;5-chloro-1-[2-[4-[2-[(4-methylsulfonylphenyl)carbamoyl]phenyl]piperazin-1-yl]-2-oxoethyl]indole-2-carboxylic acid;ethyl 5-chloro-1-[2-[4-[2-[(4-methylsulfonylphenyl)carbamoyl]phenyl]piperazin-1-yl]-2-oxoethyl]indole-2-carboxylate;hydroxide has a molecular weight of 1258.20 g/mol, XLogP of 5.30, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-chloro-1-[2-[4-[2-[(4-methylsulfonylphenyl)carbamoyl]phenyl]piperazin-1-yl]-2-oxoethyl]indole-2-carboxylic acid;ethyl 5-chloro-1-[2-[4-[2-[(4-methylsulfonylphenyl)carbamoyl]phenyl]piperazin-1-yl]-2-oxoethyl]indole-2-carboxylate;hydroxide is sourced from PubChem (CID 157298904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).