2-[4-[1-[[4-chloro-5-(hydroxymethyl)-1-methylindole-2-carbonyl]amino]cyclobutyl]phenyl]-2-cyclopentylacetic acid;2-[4-[1-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]-2-methylpropanoic acid;2-cyclopentyl-2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]acetic acid;2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]butanoic acid

C105H112Cl6N8O16 — CID 158464617

IUPAC2-[4-[1-[[4-chloro-5-(hydroxymethyl)-1-methylindole-2-carbonyl]amino]cyclobutyl]phenyl]-2-cyclopentylacetic acid;2-[4-[1-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]-2-methylpropanoic acid;2-cyclopentyl-2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]acetic acid;2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)c(OC)cc4n3C)CCOC2)cc1.COc1ccc2c(cc(C(=O)NC3(c4ccc(C(C)(C)C(=O)O)cc4)CCC3)n2C)c1Cl.Cn1c(C(=O)NC2(c3ccc(C(C(=O)O)C4CCCC4)cc3)CCC2)cc2c(Cl)c(CO)ccc21.Cn1c(C(=O)NC2(c3ccc(C(C(=O)O)C4CCCC4)cc3)CCC2)cc2c(Cl)c(Cl)ccc21
InChIInChI=1S/C28H31ClN2O4.C27H28Cl2N2O3.C25H26Cl2N2O5.C25H27ClN2O4/c1-31-22-12-9-19(16-32)25(29)21(22)15-23(31)26(33)30-28(13-4-14-28)20-10-7-18(8-11-20)24(27(34)35)17-5-2-3-6-17;1-31-21-12-11-20(28)24(29)19(21)15-22(31)25(32)30-27(13-4-14-27)18-9-7-17(8-10-18)23(26(33)34)16-5-2-3-6-16;1-4-16(24(31)32)14-5-7-15(8-6-14)25(9-10-34-13-25)28-23(30)19-11-17-18(29(19)2)12-20(33-3)22(27)21(17)26;1-24(2,23(30)31)15-6-8-16(9-7-15)25(12-5-13-25)27-22(29)19-14-17-18(28(19)3)10-11-20(32-4)21(17)26/h7-12,15,17,24,32H,2-6,13-14,16H2,1H3,(H,30,33)(H,34,35);7-12,15-16,23H,2-6,13-14H2,1H3,(H,30,32)(H,33,34);5-8,11-12,16H,4,9-10,13H2,1-3H3,(H,28,30)(H,31,32);6-11,14H,5,12-13H2,1-4H3,(H,27,29)(H,30,31)
InChIKeyHFPHWZJAQORGFG-UHFFFAOYSA-N
MW1954.81 g/mol
LogP22.27
Rot. Bonds26

About 2-[4-[1-[[4-chloro-5-(hydroxymethyl)-1-methylindole-2-carbonyl]amino]cyclobutyl]phenyl]-2-cyclopentylacetic acid;2-[4-[1-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]-2-methylpropanoic acid;2-cyclopentyl-2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]acetic acid;2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]butanoic acid

2-[4-[1-[[4-chloro-5-(hydroxymethyl)-1-methylindole-2-carbonyl]amino]cyclobutyl]phenyl]-2-cyclopentylacetic acid;2-[4-[1-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]-2-methylpropanoic acid;2-cyclopentyl-2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]acetic acid;2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]butanoic acid (PubChem CID 158464617) has the molecular formula C105H112Cl6N8O16 and a molecular weight of 1954.81 g/mol. Its IUPAC name is 2-[4-[1-[[4-chloro-5-(hydroxymethyl)-1-methylindole-2-carbonyl]amino]cyclobutyl]phenyl]-2-cyclopentylacetic acid;2-[4-[1-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]-2-methylpropanoic acid;2-cyclopentyl-2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]acetic acid;2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]butanoic acid.

Molecular Properties

Compound Name2-[4-[1-[[4-chloro-5-(hydroxymethyl)-1-methylindole-2-carbonyl]amino]cyclobutyl]phenyl]-2-cyclopentylacetic acid;2-[4-[1-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]-2-methylpropanoic acid;2-cyclopentyl-2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]acetic acid;2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]butanoic acid
PubChem CID158464617
Molecular FormulaC105H112Cl6N8O16
Molecular Weight1954.81 g/mol
Exact Mass1950.63
IUPAC Name2-[4-[1-[[4-chloro-5-(hydroxymethyl)-1-methylindole-2-carbonyl]amino]cyclobutyl]phenyl]-2-cyclopentylacetic acid;2-[4-[1-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]-2-methylpropanoic acid;2-cyclopentyl-2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]acetic acid;2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)c(OC)cc4n3C)CCOC2)cc1.COc1ccc2c(cc(C(=O)NC3(c4ccc(C(C)(C)C(=O)O)cc4)CCC3)n2C)c1Cl.Cn1c(C(=O)NC2(c3ccc(C(C(=O)O)C4CCCC4)cc3)CCC2)cc2c(Cl)c(CO)ccc21.Cn1c(C(=O)NC2(c3ccc(C(C(=O)O)C4CCCC4)cc3)CCC2)cc2c(Cl)c(Cl)ccc21
InChIInChI=1S/C28H31ClN2O4.C27H28Cl2N2O3.C25H26Cl2N2O5.C25H27ClN2O4/c1-31-22-12-9-19(16-32)25(29)21(22)15-23(31)26(33)30-28(13-4-14-28)20-10-7-18(8-11-20)24(27(34)35)17-5-2-3-6-17;1-31-21-12-11-20(28)24(29)19(21)15-22(31)25(32)30-27(13-4-14-27)18-9-7-17(8-10-18)23(26(33)34)16-5-2-3-6-16;1-4-16(24(31)32)14-5-7-15(8-6-14)25(9-10-34-13-25)28-23(30)19-11-17-18(29(19)2)12-20(33-3)22(27)21(17)26;1-24(2,23(30)31)15-6-8-16(9-7-15)25(12-5-13-25)27-22(29)19-14-17-18(28(19)3)10-11-20(32-4)21(17)26/h7-12,15,17,24,32H,2-6,13-14,16H2,1H3,(H,30,33)(H,34,35);7-12,15-16,23H,2-6,13-14H2,1H3,(H,30,32)(H,33,34);5-8,11-12,16H,4,9-10,13H2,1-3H3,(H,28,30)(H,31,32);6-11,14H,5,12-13H2,1-4H3,(H,27,29)(H,30,31)
InChIKeyHFPHWZJAQORGFG-UHFFFAOYSA-N
XLogP22.27
TPSA333.24 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001954.81
LogP ≤ 522.27
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Analyze 2-[4-[1-[[4-chloro-5-(hydroxymethyl)-1-methylindole-2-carbonyl]amino]cyclobutyl]phenyl]-2-cyclopentylacetic acid;2-[4-[1-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]-2-methylpropanoic acid;2-cyclopentyl-2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]acetic acid;2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]butanoic acid with MolForge

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Related Compounds

2-cyclopropyl-2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid
CID 130418235
2-cyclobutyl-2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid
CID 130418278
2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]butanoic acid
CID 130417859
2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]pentanoic acid
CID 130418225
2-cyclobutyl-2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid
CID 130418464
2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-4-methylpentanoic acid
CID 130417854
2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-5-hydroxypentanoic acid
CID 130417857
4,5-dichloro-N-[3-[4-(1-cyclopropyl-2-oxoethyl)phenyl]oxolan-3-yl]-1-methylindole-2-carboxamide
CID 130407884
ethyl 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]-4-methoxybutanoate
CID 177063809
2-[4-[3-[(4-chloro-5-iodo-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]pentanoic acid
CID 166762122
4-[3-[[4,5-dichloro-1-methyl-6-(oxetan-3-ylmethoxy)indole-2-carbonyl]amino]oxolan-3-yl]benzoic acid
CID 130417885
2-cyclopropyl-4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]benzoic acid
CID 130417915

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[[4-chloro-5-(hydroxymethyl)-1-methylindole-2-carbonyl]amino]cyclobutyl]phenyl]-2-cyclopentylacetic acid;2-[4-[1-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]-2-methylpropanoic acid;2-cyclopentyl-2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]acetic acid;2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]butanoic acid?
The IUPAC name of 2-[4-[1-[[4-chloro-5-(hydroxymethyl)-1-methylindole-2-carbonyl]amino]cyclobutyl]phenyl]-2-cyclopentylacetic acid;2-[4-[1-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]-2-methylpropanoic acid;2-cyclopentyl-2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]acetic acid;2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]butanoic acid (CID 158464617) is 2-[4-[1-[[4-chloro-5-(hydroxymethyl)-1-methylindole-2-carbonyl]amino]cyclobutyl]phenyl]-2-cyclopentylacetic acid;2-[4-[1-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]-2-methylpropanoic acid;2-cyclopentyl-2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]acetic acid;2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]butanoic acid.
What is the SMILES notation for 2-[4-[1-[[4-chloro-5-(hydroxymethyl)-1-methylindole-2-carbonyl]amino]cyclobutyl]phenyl]-2-cyclopentylacetic acid;2-[4-[1-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]-2-methylpropanoic acid;2-cyclopentyl-2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]acetic acid;2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]butanoic acid?
The canonical SMILES for 2-[4-[1-[[4-chloro-5-(hydroxymethyl)-1-methylindole-2-carbonyl]amino]cyclobutyl]phenyl]-2-cyclopentylacetic acid;2-[4-[1-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]-2-methylpropanoic acid;2-cyclopentyl-2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]acetic acid;2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]butanoic acid is CCC(C(=O)O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)c(OC)cc4n3C)CCOC2)cc1.COc1ccc2c(cc(C(=O)NC3(c4ccc(C(C)(C)C(=O)O)cc4)CCC3)n2C)c1Cl.Cn1c(C(=O)NC2(c3ccc(C(C(=O)O)C4CCCC4)cc3)CCC2)cc2c(Cl)c(CO)ccc21.Cn1c(C(=O)NC2(c3ccc(C(C(=O)O)C4CCCC4)cc3)CCC2)cc2c(Cl)c(Cl)ccc21.
What is the InChIKey of 2-[4-[1-[[4-chloro-5-(hydroxymethyl)-1-methylindole-2-carbonyl]amino]cyclobutyl]phenyl]-2-cyclopentylacetic acid;2-[4-[1-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]-2-methylpropanoic acid;2-cyclopentyl-2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]acetic acid;2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]butanoic acid?
The InChIKey is HFPHWZJAQORGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O4.C27H28Cl2N2O3.C25H26Cl2N2O5.C25H27ClN2O4/c1-31-22-12-9-19(16-32)25(29)21(22)15-23(31)26(33)30-28(13-4-14-28)20-10-7-18(8-11-20)24(27(34)35)17-5-2-3-6-17;1-31-21-12-11-20(28)24(29)19(21)15-22(31)25(32)30-27(13-4-14-27)18-9-7-17(8-10-18)23(26(33)34)16-5-2-3-6-16;1-4-16(24(31)32)14-5-7-15(8-6-14)25(9-10-34-13-25)28-23(30)19-11-17-18(29(19)2)12-20(33-3)22(27)21(17)26;1-24(2,23(30)31)15-6-8-16(9-7-15)25(12-5-13-25)27-22(29)19-14-17-18(28(19)3)10-11-20(32-4)21(17)26/h7-12,15,17,24,32H,2-6,13-14,16H2,1H3,(H,30,33)(H,34,35);7-12,15-16,23H,2-6,13-14H2,1H3,(H,30,32)(H,33,34);5-8,11-12,16H,4,9-10,13H2,1-3H3,(H,28,30)(H,31,32);6-11,14H,5,12-13H2,1-4H3,(H,27,29)(H,30,31).
What are the key properties of 2-[4-[1-[[4-chloro-5-(hydroxymethyl)-1-methylindole-2-carbonyl]amino]cyclobutyl]phenyl]-2-cyclopentylacetic acid;2-[4-[1-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]-2-methylpropanoic acid;2-cyclopentyl-2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]acetic acid;2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]butanoic acid?
2-[4-[1-[[4-chloro-5-(hydroxymethyl)-1-methylindole-2-carbonyl]amino]cyclobutyl]phenyl]-2-cyclopentylacetic acid;2-[4-[1-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]-2-methylpropanoic acid;2-cyclopentyl-2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]acetic acid;2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]butanoic acid has a molecular weight of 1954.81 g/mol, XLogP of 22.27, 26 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[[4-chloro-5-(hydroxymethyl)-1-methylindole-2-carbonyl]amino]cyclobutyl]phenyl]-2-cyclopentylacetic acid;2-[4-[1-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]-2-methylpropanoic acid;2-cyclopentyl-2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]cyclobutyl]phenyl]acetic acid;2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]butanoic acid is sourced from PubChem (CID 158464617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).