4-[(1S)-1-[[6-[2-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-2-oxoethoxy]-4,5-dichloro-1-methylindole-2-carbonyl]amino]-2-hydroxyethyl]benzoic acid;4-[(1S)-1-[[4,5-dichloro-6-[2-(2-hydroxyethylamino)-2-oxoethoxy]-1-methylindole-2-carbonyl]amino]-2-hydroxyethyl]benzoic acid

C52H60Cl4N6O14Si — CID 158030626

IUPAC4-[(1S)-1-[[6-[2-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-2-oxoethoxy]-4,5-dichloro-1-methylindole-2-carbonyl]amino]-2-hydroxyethyl]benzoic acid;4-[(1S)-1-[[4,5-dichloro-6-[2-(2-hydroxyethylamino)-2-oxoethoxy]-1-methylindole-2-carbonyl]amino]-2-hydroxyethyl]benzoic acid
SMILESCn1c(C(=O)N[C@H](CO)c2ccc(C(=O)O)cc2)cc2c(Cl)c(Cl)c(OCC(=O)NCCO)cc21.Cn1c(C(=O)N[C@H](CO)c2ccc(C(=O)O)cc2)cc2c(Cl)c(Cl)c(OCC(=O)NCCO[Si](C)(C)C(C)(C)C)cc21
InChIInChI=1S/C29H37Cl2N3O7Si.C23H23Cl2N3O7/c1-29(2,3)42(5,6)41-12-11-32-24(36)16-40-23-14-21-19(25(30)26(23)31)13-22(34(21)4)27(37)33-20(15-35)17-7-9-18(10-8-17)28(38)39;1-28-16-9-18(35-11-19(31)26-6-7-29)21(25)20(24)14(16)8-17(28)22(32)27-15(10-30)12-2-4-13(5-3-12)23(33)34/h7-10,13-14,20,35H,11-12,15-16H2,1-6H3,(H,32,36)(H,33,37)(H,38,39);2-5,8-9,15,29-30H,6-7,10-11H2,1H3,(H,26,31)(H,27,32)(H,33,34)/t20-;15-/m11/s1
InChIKeyFHDGYHUVYXQWAW-CGVHDIKCSA-N
MW1162.98 g/mol
LogP7.30
Rot. Bonds22

About 4-[(1S)-1-[[6-[2-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-2-oxoethoxy]-4,5-dichloro-1-methylindole-2-carbonyl]amino]-2-hydroxyethyl]benzoic acid;4-[(1S)-1-[[4,5-dichloro-6-[2-(2-hydroxyethylamino)-2-oxoethoxy]-1-methylindole-2-carbonyl]amino]-2-hydroxyethyl]benzoic acid

4-[(1S)-1-[[6-[2-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-2-oxoethoxy]-4,5-dichloro-1-methylindole-2-carbonyl]amino]-2-hydroxyethyl]benzoic acid;4-[(1S)-1-[[4,5-dichloro-6-[2-(2-hydroxyethylamino)-2-oxoethoxy]-1-methylindole-2-carbonyl]amino]-2-hydroxyethyl]benzoic acid (PubChem CID 158030626) has the molecular formula C52H60Cl4N6O14Si and a molecular weight of 1162.98 g/mol. Its IUPAC name is 4-[(1S)-1-[[6-[2-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-2-oxoethoxy]-4,5-dichloro-1-methylindole-2-carbonyl]amino]-2-hydroxyethyl]benzoic acid;4-[(1S)-1-[[4,5-dichloro-6-[2-(2-hydroxyethylamino)-2-oxoethoxy]-1-methylindole-2-carbonyl]amino]-2-hydroxyethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[6-[2-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-2-oxoethoxy]-4,5-dichloro-1-methylindole-2-carbonyl]amino]-2-hydroxyethyl]benzoic acid;4-[(1S)-1-[[4,5-dichloro-6-[2-(2-hydroxyethylamino)-2-oxoethoxy]-1-methylindole-2-carbonyl]amino]-2-hydroxyethyl]benzoic acid
PubChem CID158030626
Molecular FormulaC52H60Cl4N6O14Si
Molecular Weight1162.98 g/mol
Exact Mass1160.27
IUPAC Name4-[(1S)-1-[[6-[2-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-2-oxoethoxy]-4,5-dichloro-1-methylindole-2-carbonyl]amino]-2-hydroxyethyl]benzoic acid;4-[(1S)-1-[[4,5-dichloro-6-[2-(2-hydroxyethylamino)-2-oxoethoxy]-1-methylindole-2-carbonyl]amino]-2-hydroxyethyl]benzoic acid
SMILESCn1c(C(=O)N[C@H](CO)c2ccc(C(=O)O)cc2)cc2c(Cl)c(Cl)c(OCC(=O)NCCO)cc21.Cn1c(C(=O)N[C@H](CO)c2ccc(C(=O)O)cc2)cc2c(Cl)c(Cl)c(OCC(=O)NCCO[Si](C)(C)C(C)(C)C)cc21
InChIInChI=1S/C29H37Cl2N3O7Si.C23H23Cl2N3O7/c1-29(2,3)42(5,6)41-12-11-32-24(36)16-40-23-14-21-19(25(30)26(23)31)13-22(34(21)4)27(37)33-20(15-35)17-7-9-18(10-8-17)28(38)39;1-28-16-9-18(35-11-19(31)26-6-7-29)21(25)20(24)14(16)8-17(28)22(32)27-15(10-30)12-2-4-13(5-3-12)23(33)34/h7-10,13-14,20,35H,11-12,15-16H2,1-6H3,(H,32,36)(H,33,37)(H,38,39);2-5,8-9,15,29-30H,6-7,10-11H2,1H3,(H,26,31)(H,27,32)(H,33,34)/t20-;15-/m11/s1
InChIKeyFHDGYHUVYXQWAW-CGVHDIKCSA-N
XLogP7.30
TPSA289.24 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001162.98
LogP ≤ 57.30
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[(1S)-1-[[6-[2-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-2-oxoethoxy]-4,5-dichloro-1-methylindole-2-carbonyl]amino]-2-hydroxyethyl]benzoic acid;4-[(1S)-1-[[4,5-dichloro-6-[2-(2-hydroxyethylamino)-2-oxoethoxy]-1-methylindole-2-carbonyl]amino]-2-hydroxyethyl]benzoic acid with MolForge

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Related Compounds

N-[(4-acetylphenyl)-cyclopropylmethyl]-4,5-dichloro-1-methylindole-2-carboxamide;4-[(1S)-1-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]benzoic acid;4-[[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]methyl]benzoic acid;4-[1-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]-2,2,2-trifluoroethyl]benzoic acid;4-[(1S)-1-[[4,5-dichloro-1-methyl-6-[2-oxo-2-(propylamino)ethoxy]indole-2-carbonyl]amino]-2-hydroxyethyl]benzoic acid;sulfane
CID 163795992
N-[(1S)-1-(4-butan-2-ylphenyl)-2-hydroxyethyl]-4,5-dichloro-6-methoxy-1-methylindole-2-carboxamide
CID 130421832
4-[(1S)-1-[(5-chloro-4-hydroxy-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]benzoic acid
CID 171812477
2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-4-methoxybutanoic acid
CID 177063882
2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoic acid
CID 177063829
4-[4-[(1S)-1-[(4-chloro-5,6-difluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]oxane-4-carboxylic acid
CID 177063952
4-[3-[[4,5-dichloro-1-methyl-6-(oxetan-3-ylmethoxy)indole-2-carbonyl]amino]oxolan-3-yl]benzoic acid
CID 130417885
propan-2-yl 2-[(R)-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfinyl]acetate
CID 155563606
ethyl 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate
CID 177063848
ethyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate
CID 177063868
2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-2-(oxan-4-yl)acetic acid
CID 177063833
propan-2-yl 2-[4-[(1R)-1-[[4-chloro-1-methyl-6-(4-methylpiperazin-1-yl)indole-2-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonylacetate
CID 155564152

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[6-[2-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-2-oxoethoxy]-4,5-dichloro-1-methylindole-2-carbonyl]amino]-2-hydroxyethyl]benzoic acid;4-[(1S)-1-[[4,5-dichloro-6-[2-(2-hydroxyethylamino)-2-oxoethoxy]-1-methylindole-2-carbonyl]amino]-2-hydroxyethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[6-[2-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-2-oxoethoxy]-4,5-dichloro-1-methylindole-2-carbonyl]amino]-2-hydroxyethyl]benzoic acid;4-[(1S)-1-[[4,5-dichloro-6-[2-(2-hydroxyethylamino)-2-oxoethoxy]-1-methylindole-2-carbonyl]amino]-2-hydroxyethyl]benzoic acid (CID 158030626) is 4-[(1S)-1-[[6-[2-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-2-oxoethoxy]-4,5-dichloro-1-methylindole-2-carbonyl]amino]-2-hydroxyethyl]benzoic acid;4-[(1S)-1-[[4,5-dichloro-6-[2-(2-hydroxyethylamino)-2-oxoethoxy]-1-methylindole-2-carbonyl]amino]-2-hydroxyethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[6-[2-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-2-oxoethoxy]-4,5-dichloro-1-methylindole-2-carbonyl]amino]-2-hydroxyethyl]benzoic acid;4-[(1S)-1-[[4,5-dichloro-6-[2-(2-hydroxyethylamino)-2-oxoethoxy]-1-methylindole-2-carbonyl]amino]-2-hydroxyethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[6-[2-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-2-oxoethoxy]-4,5-dichloro-1-methylindole-2-carbonyl]amino]-2-hydroxyethyl]benzoic acid;4-[(1S)-1-[[4,5-dichloro-6-[2-(2-hydroxyethylamino)-2-oxoethoxy]-1-methylindole-2-carbonyl]amino]-2-hydroxyethyl]benzoic acid is Cn1c(C(=O)N[C@H](CO)c2ccc(C(=O)O)cc2)cc2c(Cl)c(Cl)c(OCC(=O)NCCO)cc21.Cn1c(C(=O)N[C@H](CO)c2ccc(C(=O)O)cc2)cc2c(Cl)c(Cl)c(OCC(=O)NCCO[Si](C)(C)C(C)(C)C)cc21.
What is the InChIKey of 4-[(1S)-1-[[6-[2-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-2-oxoethoxy]-4,5-dichloro-1-methylindole-2-carbonyl]amino]-2-hydroxyethyl]benzoic acid;4-[(1S)-1-[[4,5-dichloro-6-[2-(2-hydroxyethylamino)-2-oxoethoxy]-1-methylindole-2-carbonyl]amino]-2-hydroxyethyl]benzoic acid?
The InChIKey is FHDGYHUVYXQWAW-CGVHDIKCSA-N. The full InChI is InChI=1S/C29H37Cl2N3O7Si.C23H23Cl2N3O7/c1-29(2,3)42(5,6)41-12-11-32-24(36)16-40-23-14-21-19(25(30)26(23)31)13-22(34(21)4)27(37)33-20(15-35)17-7-9-18(10-8-17)28(38)39;1-28-16-9-18(35-11-19(31)26-6-7-29)21(25)20(24)14(16)8-17(28)22(32)27-15(10-30)12-2-4-13(5-3-12)23(33)34/h7-10,13-14,20,35H,11-12,15-16H2,1-6H3,(H,32,36)(H,33,37)(H,38,39);2-5,8-9,15,29-30H,6-7,10-11H2,1H3,(H,26,31)(H,27,32)(H,33,34)/t20-;15-/m11/s1.
What are the key properties of 4-[(1S)-1-[[6-[2-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-2-oxoethoxy]-4,5-dichloro-1-methylindole-2-carbonyl]amino]-2-hydroxyethyl]benzoic acid;4-[(1S)-1-[[4,5-dichloro-6-[2-(2-hydroxyethylamino)-2-oxoethoxy]-1-methylindole-2-carbonyl]amino]-2-hydroxyethyl]benzoic acid?
4-[(1S)-1-[[6-[2-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-2-oxoethoxy]-4,5-dichloro-1-methylindole-2-carbonyl]amino]-2-hydroxyethyl]benzoic acid;4-[(1S)-1-[[4,5-dichloro-6-[2-(2-hydroxyethylamino)-2-oxoethoxy]-1-methylindole-2-carbonyl]amino]-2-hydroxyethyl]benzoic acid has a molecular weight of 1162.98 g/mol, XLogP of 7.30, 22 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[6-[2-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-2-oxoethoxy]-4,5-dichloro-1-methylindole-2-carbonyl]amino]-2-hydroxyethyl]benzoic acid;4-[(1S)-1-[[4,5-dichloro-6-[2-(2-hydroxyethylamino)-2-oxoethoxy]-1-methylindole-2-carbonyl]amino]-2-hydroxyethyl]benzoic acid is sourced from PubChem (CID 158030626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).