lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetate;hydroxide

C64H61LiN4O11S2 — CID 158741819

IUPAClithium;2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetate;hydroxide
SMILESCCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2ccn(S(=O)(=O)c3ccc(C)cc3)c2c1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4cccc(CN)c4)cc(COc4ccccc4CC(=O)O)cc32)cc1.[Li+].[OH-]
InChIInChI=1S/C33H32N2O5S.C31H28N2O5S.Li.H2O/c1-3-39-33(36)20-27-8-4-5-10-32(27)40-22-25-18-30(26-9-6-7-24(17-26)21-34)29-15-16-35(31(29)19-25)41(37,38)28-13-11-23(2)12-14-28;1-21-9-11-26(12-10-21)39(36,37)33-14-13-27-28(24-7-4-5-22(15-24)19-32)16-23(17-29(27)33)20-38-30-8-3-2-6-25(30)18-31(34)35;;/h4-19H,3,20-22,34H2,1-2H3;2-17H,18-20,32H2,1H3,(H,34,35);;1H2/q;;+1;/p-1
InChIKeyIMJTZQGDYQUFSK-UHFFFAOYSA-M
MW1133.28 g/mol
LogP8.34
Rot. Bonds19

About lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetate;hydroxide

lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetate;hydroxide (PubChem CID 158741819) has the molecular formula C64H61LiN4O11S2 and a molecular weight of 1133.28 g/mol. Its IUPAC name is lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetate;hydroxide.

Molecular Properties

Compound Namelithium;2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetate;hydroxide
PubChem CID158741819
Molecular FormulaC64H61LiN4O11S2
Molecular Weight1133.28 g/mol
Exact Mass1132.39
IUPAC Namelithium;2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetate;hydroxide
SMILESCCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2ccn(S(=O)(=O)c3ccc(C)cc3)c2c1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4cccc(CN)c4)cc(COc4ccccc4CC(=O)O)cc32)cc1.[Li+].[OH-]
InChIInChI=1S/C33H32N2O5S.C31H28N2O5S.Li.H2O/c1-3-39-33(36)20-27-8-4-5-10-32(27)40-22-25-18-30(26-9-6-7-24(17-26)21-34)29-15-16-35(31(29)19-25)41(37,38)28-13-11-23(2)12-14-28;1-21-9-11-26(12-10-21)39(36,37)33-14-13-27-28(24-7-4-5-22(15-24)19-32)16-23(17-29(27)33)20-38-30-8-3-2-6-25(30)18-31(34)35;;/h4-19H,3,20-22,34H2,1-2H3;2-17H,18-20,32H2,1H3,(H,34,35);;1H2/q;;+1;/p-1
InChIKeyIMJTZQGDYQUFSK-UHFFFAOYSA-M
XLogP8.34
TPSA242.24 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001133.28
LogP ≤ 58.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetate;hydroxide with MolForge

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Related Compounds

2-[2-[[4-[2-(Aminomethyl)-3-fluoro-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid
CID 139561144
2-[2-[[4-[3-(Aminomethyl)-2-fluorophenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetic acid
CID 139561261
2-[2-[[4-[3-(Aminomethyl)-2-fluorophenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid
CID 139561598
2-[2-[[4-[3-(Aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid
CID 139561684
2-[2-[[4-[3-(Aminomethyl)-2-fluorophenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid
CID 139561738
2-[2-[[4-[2-(Aminomethyl)-3-fluoro-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid
CID 139561747
2-[2-[[4-[3-(Aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetic acid
CID 139561334
2-[2-[[4-[3-(Aminomethyl)phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid
CID 139561371
2-[2-[[4-[2-(Aminomethyl)-4-pyridinyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid
CID 139561447
2-[2-[[4-[3-(Aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid
CID 139561534
2-[2-[[4-[3-(Aminomethyl)phenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid
CID 139561597
2-[2-[[4-[2-(Aminomethyl)-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid
CID 139561619

Frequently Asked Questions

What is the IUPAC name of lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetate;hydroxide?
The IUPAC name of lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetate;hydroxide (CID 158741819) is lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetate;hydroxide.
What is the SMILES notation for lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetate;hydroxide?
The canonical SMILES for lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetate;hydroxide is CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2ccn(S(=O)(=O)c3ccc(C)cc3)c2c1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4cccc(CN)c4)cc(COc4ccccc4CC(=O)O)cc32)cc1.[Li+].[OH-].
What is the InChIKey of lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetate;hydroxide?
The InChIKey is IMJTZQGDYQUFSK-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H32N2O5S.C31H28N2O5S.Li.H2O/c1-3-39-33(36)20-27-8-4-5-10-32(27)40-22-25-18-30(26-9-6-7-24(17-26)21-34)29-15-16-35(31(29)19-25)41(37,38)28-13-11-23(2)12-14-28;1-21-9-11-26(12-10-21)39(36,37)33-14-13-27-28(24-7-4-5-22(15-24)19-32)16-23(17-29(27)33)20-38-30-8-3-2-6-25(30)18-31(34)35;;/h4-19H,3,20-22,34H2,1-2H3;2-17H,18-20,32H2,1H3,(H,34,35);;1H2/q;;+1;/p-1.
What are the key properties of lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetate;hydroxide?
lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetate;hydroxide has a molecular weight of 1133.28 g/mol, XLogP of 8.34, 19 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-6-yl]methoxy]phenyl]acetate;hydroxide is sourced from PubChem (CID 158741819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).