3-chloro-4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid;4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]-3-fluorobenzoic acid;2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]-3-fluorophenyl]acetic acid;2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]-3-fluorophenyl]acetic acid;sulfane

C78H66Cl9F3N8O13S — CID 159316015

IUPAC3-chloro-4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid;4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]-3-fluorobenzoic acid;2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]-3-fluorophenyl]acetic acid;2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]-3-fluorophenyl]acetic acid;sulfane
SMILESCC(NC(=O)c1cc2c(Cl)c(Cl)ccc2n1C)c1ccc(C(=O)O)cc1Cl.CC(NC(=O)c1cc2c(Cl)c(Cl)ccc2n1C)c1ccc(C(=O)O)cc1F.CC(NC(=O)c1cc2c(Cl)c(Cl)ccc2n1C)c1ccc(CC(=O)O)cc1F.Cn1c(C(=O)N[C@H](CO)c2ccc(CC(=O)O)cc2F)cc2c(Cl)c(Cl)ccc21.S
InChIInChI=1S/C20H17Cl2FN2O4.C20H17Cl2FN2O3.C19H15Cl3N2O3.C19H15Cl2FN2O3.H2S/c1-25-16-5-4-13(21)19(22)12(16)8-17(25)20(29)24-15(9-26)11-3-2-10(6-14(11)23)7-18(27)28;1-10(12-4-3-11(7-15(12)23)8-18(26)27)24-20(28)17-9-13-16(25(17)2)6-5-14(21)19(13)22;1-9(11-4-3-10(19(26)27)7-14(11)21)23-18(25)16-8-12-15(24(16)2)6-5-13(20)17(12)22;1-9(11-4-3-10(19(26)27)7-14(11)22)23-18(25)16-8-12-15(24(16)2)6-5-13(20)17(12)21;/h2-6,8,15,26H,7,9H2,1H3,(H,24,29)(H,27,28);3-7,9-10H,8H2,1-2H3,(H,24,28)(H,26,27);2*3-9H,1-2H3,(H,23,25)(H,26,27);1H2/t15-;;;;/m1..../s1
InChIKeyLDDIVCZVWZRFFI-FKOXPEIHSA-N
MW1731.57 g/mol
LogP18.71
Rot. Bonds19

About 3-chloro-4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid;4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]-3-fluorobenzoic acid;2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]-3-fluorophenyl]acetic acid;2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]-3-fluorophenyl]acetic acid;sulfane

3-chloro-4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid;4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]-3-fluorobenzoic acid;2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]-3-fluorophenyl]acetic acid;2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]-3-fluorophenyl]acetic acid;sulfane (PubChem CID 159316015) has the molecular formula C78H66Cl9F3N8O13S and a molecular weight of 1731.57 g/mol. Its IUPAC name is 3-chloro-4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid;4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]-3-fluorobenzoic acid;2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]-3-fluorophenyl]acetic acid;2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]-3-fluorophenyl]acetic acid;sulfane.

Molecular Properties

Compound Name3-chloro-4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid;4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]-3-fluorobenzoic acid;2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]-3-fluorophenyl]acetic acid;2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]-3-fluorophenyl]acetic acid;sulfane
PubChem CID159316015
Molecular FormulaC78H66Cl9F3N8O13S
Molecular Weight1731.57 g/mol
Exact Mass1726.16
IUPAC Name3-chloro-4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid;4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]-3-fluorobenzoic acid;2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]-3-fluorophenyl]acetic acid;2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]-3-fluorophenyl]acetic acid;sulfane
SMILESCC(NC(=O)c1cc2c(Cl)c(Cl)ccc2n1C)c1ccc(C(=O)O)cc1Cl.CC(NC(=O)c1cc2c(Cl)c(Cl)ccc2n1C)c1ccc(C(=O)O)cc1F.CC(NC(=O)c1cc2c(Cl)c(Cl)ccc2n1C)c1ccc(CC(=O)O)cc1F.Cn1c(C(=O)N[C@H](CO)c2ccc(CC(=O)O)cc2F)cc2c(Cl)c(Cl)ccc21.S
InChIInChI=1S/C20H17Cl2FN2O4.C20H17Cl2FN2O3.C19H15Cl3N2O3.C19H15Cl2FN2O3.H2S/c1-25-16-5-4-13(21)19(22)12(16)8-17(25)20(29)24-15(9-26)11-3-2-10(6-14(11)23)7-18(27)28;1-10(12-4-3-11(7-15(12)23)8-18(26)27)24-20(28)17-9-13-16(25(17)2)6-5-14(21)19(13)22;1-9(11-4-3-10(19(26)27)7-14(11)21)23-18(25)16-8-12-15(24(16)2)6-5-13(20)17(12)22;1-9(11-4-3-10(19(26)27)7-14(11)22)23-18(25)16-8-12-15(24(16)2)6-5-13(20)17(12)21;/h2-6,8,15,26H,7,9H2,1H3,(H,24,29)(H,27,28);3-7,9-10H,8H2,1-2H3,(H,24,28)(H,26,27);2*3-9H,1-2H3,(H,23,25)(H,26,27);1H2/t15-;;;;/m1..../s1
InChIKeyLDDIVCZVWZRFFI-FKOXPEIHSA-N
XLogP18.71
TPSA305.55 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001731.57
LogP ≤ 518.71
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Analyze 3-chloro-4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid;4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]-3-fluorobenzoic acid;2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]-3-fluorophenyl]acetic acid;2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]-3-fluorophenyl]acetic acid;sulfane with MolForge

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Related Compounds

2-[3-chloro-4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]acetic acid;sulfane
CID 158739734
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]butanoic acid
CID 177063829
2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-4-methoxybutanoic acid
CID 177063882
4-(1-acetamidoethyl)-3-fluorobenzoic acid
CID 22120485
2-[4-[[(1S)-1-(2,5-dichlorophenyl)ethyl]carbamoyl]phenyl]acetic acid
CID 166399623
ethyl 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate
CID 177063848
4-[(1S)-1-[[3-[(3,4-dichlorophenyl)methyl]-1-propyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-3-fluorobenzoic acid
CID 162602191
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
4-[4-[(1S)-1-[(4-chloro-5,6-difluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]oxane-4-carboxylic acid
CID 177063952
4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 130408441
N-[(1S)-1-(4-butan-2-ylphenyl)-2-hydroxyethyl]-4,5-dichloro-6-methoxy-1-methylindole-2-carboxamide
CID 130421832

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid;4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]-3-fluorobenzoic acid;2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]-3-fluorophenyl]acetic acid;2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]-3-fluorophenyl]acetic acid;sulfane?
The IUPAC name of 3-chloro-4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid;4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]-3-fluorobenzoic acid;2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]-3-fluorophenyl]acetic acid;2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]-3-fluorophenyl]acetic acid;sulfane (CID 159316015) is 3-chloro-4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid;4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]-3-fluorobenzoic acid;2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]-3-fluorophenyl]acetic acid;2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]-3-fluorophenyl]acetic acid;sulfane.
What is the SMILES notation for 3-chloro-4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid;4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]-3-fluorobenzoic acid;2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]-3-fluorophenyl]acetic acid;2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]-3-fluorophenyl]acetic acid;sulfane?
The canonical SMILES for 3-chloro-4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid;4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]-3-fluorobenzoic acid;2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]-3-fluorophenyl]acetic acid;2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]-3-fluorophenyl]acetic acid;sulfane is CC(NC(=O)c1cc2c(Cl)c(Cl)ccc2n1C)c1ccc(C(=O)O)cc1Cl.CC(NC(=O)c1cc2c(Cl)c(Cl)ccc2n1C)c1ccc(C(=O)O)cc1F.CC(NC(=O)c1cc2c(Cl)c(Cl)ccc2n1C)c1ccc(CC(=O)O)cc1F.Cn1c(C(=O)N[C@H](CO)c2ccc(CC(=O)O)cc2F)cc2c(Cl)c(Cl)ccc21.S.
What is the InChIKey of 3-chloro-4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid;4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]-3-fluorobenzoic acid;2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]-3-fluorophenyl]acetic acid;2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]-3-fluorophenyl]acetic acid;sulfane?
The InChIKey is LDDIVCZVWZRFFI-FKOXPEIHSA-N. The full InChI is InChI=1S/C20H17Cl2FN2O4.C20H17Cl2FN2O3.C19H15Cl3N2O3.C19H15Cl2FN2O3.H2S/c1-25-16-5-4-13(21)19(22)12(16)8-17(25)20(29)24-15(9-26)11-3-2-10(6-14(11)23)7-18(27)28;1-10(12-4-3-11(7-15(12)23)8-18(26)27)24-20(28)17-9-13-16(25(17)2)6-5-14(21)19(13)22;1-9(11-4-3-10(19(26)27)7-14(11)21)23-18(25)16-8-12-15(24(16)2)6-5-13(20)17(12)22;1-9(11-4-3-10(19(26)27)7-14(11)22)23-18(25)16-8-12-15(24(16)2)6-5-13(20)17(12)21;/h2-6,8,15,26H,7,9H2,1H3,(H,24,29)(H,27,28);3-7,9-10H,8H2,1-2H3,(H,24,28)(H,26,27);2*3-9H,1-2H3,(H,23,25)(H,26,27);1H2/t15-;;;;/m1..../s1.
What are the key properties of 3-chloro-4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid;4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]-3-fluorobenzoic acid;2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]-3-fluorophenyl]acetic acid;2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]-3-fluorophenyl]acetic acid;sulfane?
3-chloro-4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid;4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]-3-fluorobenzoic acid;2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]-3-fluorophenyl]acetic acid;2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]-3-fluorophenyl]acetic acid;sulfane has a molecular weight of 1731.57 g/mol, XLogP of 18.71, 19 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid;4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]-3-fluorobenzoic acid;2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]-3-fluorophenyl]acetic acid;2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]-3-fluorophenyl]acetic acid;sulfane is sourced from PubChem (CID 159316015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).