2-[2-ethyl-5-(hydroxymethyl)-1-methylindol-3-yl]acetic acid;2-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]acetic acid;4-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]butanoic acid;5-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]pentanoic acid;3-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]propanoic acid;(E)-3-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]prop-2-enoic acid;2-[5-(hydroxymethyl)-1-methylindol-3-yl]acetic acid

C98H117N7O21 — CID 157090068

IUPAC2-[2-ethyl-5-(hydroxymethyl)-1-methylindol-3-yl]acetic acid;2-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]acetic acid;4-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]butanoic acid;5-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]pentanoic acid;3-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]propanoic acid;(E)-3-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]prop-2-enoic acid;2-[5-(hydroxymethyl)-1-methylindol-3-yl]acetic acid
SMILESCCc1c(CC(=O)O)c2cc(CO)ccc2n1C.Cc1c(/C=C/C(=O)O)c2cc(CO)ccc2n1C.Cc1c(CC(=O)O)c2cc(CO)ccc2n1C.Cc1c(CCC(=O)O)c2cc(CO)ccc2n1C.Cc1c(CCCC(=O)O)c2cc(CO)ccc2n1C.Cc1c(CCCCC(=O)O)c2cc(CO)ccc2n1C.Cn1cc(CC(=O)O)c2cc(CO)ccc21
InChIInChI=1S/C16H21NO3.C15H19NO3.C14H17NO3.C14H15NO3.C14H17NO3.C13H15NO3.C12H13NO3/c1-11-13(5-3-4-6-16(19)20)14-9-12(10-18)7-8-15(14)17(11)2;1-10-12(4-3-5-15(18)19)13-8-11(9-17)6-7-14(13)16(10)2;2*1-9-11(4-6-14(17)18)12-7-10(8-16)3-5-13(12)15(9)2;1-3-12-11(7-14(17)18)10-6-9(8-16)4-5-13(10)15(12)2;1-8-10(6-13(16)17)11-5-9(7-15)3-4-12(11)14(8)2;1-13-6-9(5-12(15)16)10-4-8(7-14)2-3-11(10)13/h7-9,18H,3-6,10H2,1-2H3,(H,19,20);6-8,17H,3-5,9H2,1-2H3,(H,18,19);3,5,7,16H,4,6,8H2,1-2H3,(H,17,18);3-7,16H,8H2,1-2H3,(H,17,18);4-6,16H,3,7-8H2,1-2H3,(H,17,18);3-5,15H,6-7H2,1-2H3,(H,16,17);2-4,6,14H,5,7H2,1H3,(H,15,16)/b;;;6-4+;;;
InChIKeyAEOGVFMYTIRHLY-IHWZUFQISA-N
MW1729.04 g/mol
LogP14.00
Rot. Bonds28

About 2-[2-ethyl-5-(hydroxymethyl)-1-methylindol-3-yl]acetic acid;2-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]acetic acid;4-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]butanoic acid;5-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]pentanoic acid;3-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]propanoic acid;(E)-3-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]prop-2-enoic acid;2-[5-(hydroxymethyl)-1-methylindol-3-yl]acetic acid

2-[2-ethyl-5-(hydroxymethyl)-1-methylindol-3-yl]acetic acid;2-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]acetic acid;4-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]butanoic acid;5-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]pentanoic acid;3-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]propanoic acid;(E)-3-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]prop-2-enoic acid;2-[5-(hydroxymethyl)-1-methylindol-3-yl]acetic acid (PubChem CID 157090068) has the molecular formula C98H117N7O21 and a molecular weight of 1729.04 g/mol. Its IUPAC name is 2-[2-ethyl-5-(hydroxymethyl)-1-methylindol-3-yl]acetic acid;2-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]acetic acid;4-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]butanoic acid;5-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]pentanoic acid;3-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]propanoic acid;(E)-3-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]prop-2-enoic acid;2-[5-(hydroxymethyl)-1-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-ethyl-5-(hydroxymethyl)-1-methylindol-3-yl]acetic acid;2-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]acetic acid;4-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]butanoic acid;5-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]pentanoic acid;3-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]propanoic acid;(E)-3-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]prop-2-enoic acid;2-[5-(hydroxymethyl)-1-methylindol-3-yl]acetic acid
PubChem CID157090068
Molecular FormulaC98H117N7O21
Molecular Weight1729.04 g/mol
Exact Mass1727.83
IUPAC Name2-[2-ethyl-5-(hydroxymethyl)-1-methylindol-3-yl]acetic acid;2-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]acetic acid;4-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]butanoic acid;5-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]pentanoic acid;3-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]propanoic acid;(E)-3-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]prop-2-enoic acid;2-[5-(hydroxymethyl)-1-methylindol-3-yl]acetic acid
SMILESCCc1c(CC(=O)O)c2cc(CO)ccc2n1C.Cc1c(/C=C/C(=O)O)c2cc(CO)ccc2n1C.Cc1c(CC(=O)O)c2cc(CO)ccc2n1C.Cc1c(CCC(=O)O)c2cc(CO)ccc2n1C.Cc1c(CCCC(=O)O)c2cc(CO)ccc2n1C.Cc1c(CCCCC(=O)O)c2cc(CO)ccc2n1C.Cn1cc(CC(=O)O)c2cc(CO)ccc21
InChIInChI=1S/C16H21NO3.C15H19NO3.C14H17NO3.C14H15NO3.C14H17NO3.C13H15NO3.C12H13NO3/c1-11-13(5-3-4-6-16(19)20)14-9-12(10-18)7-8-15(14)17(11)2;1-10-12(4-3-5-15(18)19)13-8-11(9-17)6-7-14(13)16(10)2;2*1-9-11(4-6-14(17)18)12-7-10(8-16)3-5-13(12)15(9)2;1-3-12-11(7-14(17)18)10-6-9(8-16)4-5-13(10)15(12)2;1-8-10(6-13(16)17)11-5-9(7-15)3-4-12(11)14(8)2;1-13-6-9(5-12(15)16)10-4-8(7-14)2-3-11(10)13/h7-9,18H,3-6,10H2,1-2H3,(H,19,20);6-8,17H,3-5,9H2,1-2H3,(H,18,19);3,5,7,16H,4,6,8H2,1-2H3,(H,17,18);3-7,16H,8H2,1-2H3,(H,17,18);4-6,16H,3,7-8H2,1-2H3,(H,17,18);3-5,15H,6-7H2,1-2H3,(H,16,17);2-4,6,14H,5,7H2,1H3,(H,15,16)/b;;;6-4+;;;
InChIKeyAEOGVFMYTIRHLY-IHWZUFQISA-N
XLogP14.00
TPSA437.22 Ų
H-Bond Donors14
H-Bond Acceptors21
Rotatable Bonds28
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001729.04
LogP ≤ 514.00
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[[5-[1-[(3-Carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682145
1-Methyl-3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indole-5-carboxylic acid
CID 5327680
3-[[6-[1-[(4-Phenylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682150
9-[4-[4-(3,6-Dicarboxycarbazol-9-yl)phenyl]phenyl]carbazole-3,6-dicarboxylic acid
CID 102346573
3-Iodo-1-methylindole-6-carboxylic acid;1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid
CID 157096675
1-(2,4-Difluorophenyl)indole-5-carboxylic acid;1-[2-(trifluoromethyl)phenyl]indole-5-carboxylic acid;1-[3-(trifluoromethyl)phenyl]indole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]indole-5-carboxylic acid;1-[5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid
CID 158023576
3-(3-Fluorophenyl)-1-methylindole-6-carboxylic acid;3-(4-fluorophenyl)-1-methylindole-6-carboxylic acid;1-methyl-3-phenylindole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid
CID 158063960
1-(2,5-Difluorophenyl)indole-5-carboxylic acid;1-(3,5-difluorophenyl)indole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid;1-[4-(trifluoromethoxy)phenyl]indole-5-carboxylic acid;1-(3,4,5-trifluorophenyl)indole-5-carboxylic acid
CID 159228066
1-(3,4-Difluorophenyl)indazole-5-carboxylic acid;1-(3,4-difluorophenyl)-3-methylindole-5-carboxylic acid;1-(3-fluorophenyl)indazole-5-carboxylic acid;1-(4-fluorophenyl)indazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]indazole-5-carboxylic acid
CID 159791665
1-(2,4-Difluorophenyl)indole-5-carboxylic acid;1-phenylindazole-5-carboxylic acid;1-[2-(trifluoromethyl)phenyl]indole-5-carboxylic acid;1-[3-(trifluoromethyl)phenyl]indole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]indole-5-carboxylic acid
CID 160360003
9-[3-[3,5-Bis(3,6-dicarboxycarbazol-9-yl)phenyl]-5-(3,6-dicarboxycarbazol-9-yl)phenyl]carbazole-3,6-dicarboxylic acid
CID 101560144
Ethyl 4-(9H-carbazol-9-yl)benzoate
CID 139062390

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-5-(hydroxymethyl)-1-methylindol-3-yl]acetic acid;2-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]acetic acid;4-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]butanoic acid;5-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]pentanoic acid;3-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]propanoic acid;(E)-3-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]prop-2-enoic acid;2-[5-(hydroxymethyl)-1-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[2-ethyl-5-(hydroxymethyl)-1-methylindol-3-yl]acetic acid;2-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]acetic acid;4-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]butanoic acid;5-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]pentanoic acid;3-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]propanoic acid;(E)-3-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]prop-2-enoic acid;2-[5-(hydroxymethyl)-1-methylindol-3-yl]acetic acid (CID 157090068) is 2-[2-ethyl-5-(hydroxymethyl)-1-methylindol-3-yl]acetic acid;2-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]acetic acid;4-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]butanoic acid;5-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]pentanoic acid;3-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]propanoic acid;(E)-3-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]prop-2-enoic acid;2-[5-(hydroxymethyl)-1-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-ethyl-5-(hydroxymethyl)-1-methylindol-3-yl]acetic acid;2-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]acetic acid;4-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]butanoic acid;5-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]pentanoic acid;3-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]propanoic acid;(E)-3-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]prop-2-enoic acid;2-[5-(hydroxymethyl)-1-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[2-ethyl-5-(hydroxymethyl)-1-methylindol-3-yl]acetic acid;2-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]acetic acid;4-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]butanoic acid;5-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]pentanoic acid;3-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]propanoic acid;(E)-3-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]prop-2-enoic acid;2-[5-(hydroxymethyl)-1-methylindol-3-yl]acetic acid is CCc1c(CC(=O)O)c2cc(CO)ccc2n1C.Cc1c(/C=C/C(=O)O)c2cc(CO)ccc2n1C.Cc1c(CC(=O)O)c2cc(CO)ccc2n1C.Cc1c(CCC(=O)O)c2cc(CO)ccc2n1C.Cc1c(CCCC(=O)O)c2cc(CO)ccc2n1C.Cc1c(CCCCC(=O)O)c2cc(CO)ccc2n1C.Cn1cc(CC(=O)O)c2cc(CO)ccc21.
What is the InChIKey of 2-[2-ethyl-5-(hydroxymethyl)-1-methylindol-3-yl]acetic acid;2-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]acetic acid;4-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]butanoic acid;5-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]pentanoic acid;3-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]propanoic acid;(E)-3-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]prop-2-enoic acid;2-[5-(hydroxymethyl)-1-methylindol-3-yl]acetic acid?
The InChIKey is AEOGVFMYTIRHLY-IHWZUFQISA-N. The full InChI is InChI=1S/C16H21NO3.C15H19NO3.C14H17NO3.C14H15NO3.C14H17NO3.C13H15NO3.C12H13NO3/c1-11-13(5-3-4-6-16(19)20)14-9-12(10-18)7-8-15(14)17(11)2;1-10-12(4-3-5-15(18)19)13-8-11(9-17)6-7-14(13)16(10)2;2*1-9-11(4-6-14(17)18)12-7-10(8-16)3-5-13(12)15(9)2;1-3-12-11(7-14(17)18)10-6-9(8-16)4-5-13(10)15(12)2;1-8-10(6-13(16)17)11-5-9(7-15)3-4-12(11)14(8)2;1-13-6-9(5-12(15)16)10-4-8(7-14)2-3-11(10)13/h7-9,18H,3-6,10H2,1-2H3,(H,19,20);6-8,17H,3-5,9H2,1-2H3,(H,18,19);3,5,7,16H,4,6,8H2,1-2H3,(H,17,18);3-7,16H,8H2,1-2H3,(H,17,18);4-6,16H,3,7-8H2,1-2H3,(H,17,18);3-5,15H,6-7H2,1-2H3,(H,16,17);2-4,6,14H,5,7H2,1H3,(H,15,16)/b;;;6-4+;;;.
What are the key properties of 2-[2-ethyl-5-(hydroxymethyl)-1-methylindol-3-yl]acetic acid;2-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]acetic acid;4-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]butanoic acid;5-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]pentanoic acid;3-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]propanoic acid;(E)-3-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]prop-2-enoic acid;2-[5-(hydroxymethyl)-1-methylindol-3-yl]acetic acid?
2-[2-ethyl-5-(hydroxymethyl)-1-methylindol-3-yl]acetic acid;2-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]acetic acid;4-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]butanoic acid;5-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]pentanoic acid;3-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]propanoic acid;(E)-3-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]prop-2-enoic acid;2-[5-(hydroxymethyl)-1-methylindol-3-yl]acetic acid has a molecular weight of 1729.04 g/mol, XLogP of 14.00, 28 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-5-(hydroxymethyl)-1-methylindol-3-yl]acetic acid;2-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]acetic acid;4-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]butanoic acid;5-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]pentanoic acid;3-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]propanoic acid;(E)-3-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]prop-2-enoic acid;2-[5-(hydroxymethyl)-1-methylindol-3-yl]acetic acid is sourced from PubChem (CID 157090068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).