2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetic acid;[3-(bromomethyl)-5-(hydroxymethyl)phenyl]methanol;2-(5-hydroxy-1H-indol-3-yl)acetic acid;methyl 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetate;methyl 2-(5-hydroxy-1H-indol-3-yl)acetate

C69H71BrN4O18 — CID 160845635

IUPAC2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetic acid;[3-(bromomethyl)-5-(hydroxymethyl)phenyl]methanol;2-(5-hydroxy-1H-indol-3-yl)acetic acid;methyl 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetate;methyl 2-(5-hydroxy-1H-indol-3-yl)acetate
SMILESCOC(=O)Cc1c[nH]c2ccc(O)cc12.COC(=O)Cc1c[nH]c2ccc(OCc3cc(CO)cc(CO)c3)cc12.O=C(O)Cc1c[nH]c2ccc(O)cc12.O=C(O)Cc1c[nH]c2ccc(OCc3cc(CO)cc(CO)c3)cc12.OCc1cc(CO)cc(CBr)c1
InChIInChI=1S/C20H21NO5.C19H19NO5.C11H11NO3.C10H9NO3.C9H11BrO2/c1-25-20(24)7-16-9-21-19-3-2-17(8-18(16)19)26-12-15-5-13(10-22)4-14(6-15)11-23;21-9-12-3-13(10-22)5-14(4-12)11-25-16-1-2-18-17(7-16)15(8-20-18)6-19(23)24;1-15-11(14)4-7-6-12-10-3-2-8(13)5-9(7)10;12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14;10-4-7-1-8(5-11)3-9(2-7)6-12/h2-6,8-9,21-23H,7,10-12H2,1H3;1-5,7-8,20-22H,6,9-11H2,(H,23,24);2-3,5-6,12-13H,4H2,1H3;1-2,4-5,11-12H,3H2,(H,13,14);1-3,11-12H,4-6H2
InChIKeySIPKKUCZMDJEGK-UHFFFAOYSA-N
MW1324.24 g/mol
LogP9.46
Rot. Bonds21

About 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetic acid;[3-(bromomethyl)-5-(hydroxymethyl)phenyl]methanol;2-(5-hydroxy-1H-indol-3-yl)acetic acid;methyl 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetate;methyl 2-(5-hydroxy-1H-indol-3-yl)acetate

2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetic acid;[3-(bromomethyl)-5-(hydroxymethyl)phenyl]methanol;2-(5-hydroxy-1H-indol-3-yl)acetic acid;methyl 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetate;methyl 2-(5-hydroxy-1H-indol-3-yl)acetate (PubChem CID 160845635) has the molecular formula C69H71BrN4O18 and a molecular weight of 1324.24 g/mol. Its IUPAC name is 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetic acid;[3-(bromomethyl)-5-(hydroxymethyl)phenyl]methanol;2-(5-hydroxy-1H-indol-3-yl)acetic acid;methyl 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetate;methyl 2-(5-hydroxy-1H-indol-3-yl)acetate.

Molecular Properties

Compound Name2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetic acid;[3-(bromomethyl)-5-(hydroxymethyl)phenyl]methanol;2-(5-hydroxy-1H-indol-3-yl)acetic acid;methyl 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetate;methyl 2-(5-hydroxy-1H-indol-3-yl)acetate
PubChem CID160845635
Molecular FormulaC69H71BrN4O18
Molecular Weight1324.24 g/mol
Exact Mass1322.39
IUPAC Name2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetic acid;[3-(bromomethyl)-5-(hydroxymethyl)phenyl]methanol;2-(5-hydroxy-1H-indol-3-yl)acetic acid;methyl 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetate;methyl 2-(5-hydroxy-1H-indol-3-yl)acetate
SMILESCOC(=O)Cc1c[nH]c2ccc(O)cc12.COC(=O)Cc1c[nH]c2ccc(OCc3cc(CO)cc(CO)c3)cc12.O=C(O)Cc1c[nH]c2ccc(O)cc12.O=C(O)Cc1c[nH]c2ccc(OCc3cc(CO)cc(CO)c3)cc12.OCc1cc(CO)cc(CBr)c1
InChIInChI=1S/C20H21NO5.C19H19NO5.C11H11NO3.C10H9NO3.C9H11BrO2/c1-25-20(24)7-16-9-21-19-3-2-17(8-18(16)19)26-12-15-5-13(10-22)4-14(6-15)11-23;21-9-12-3-13(10-22)5-14(4-12)11-25-16-1-2-18-17(7-16)15(8-20-18)6-19(23)24;1-15-11(14)4-7-6-12-10-3-2-8(13)5-9(7)10;12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14;10-4-7-1-8(5-11)3-9(2-7)6-12/h2-6,8-9,21-23H,7,10-12H2,1H3;1-5,7-8,20-22H,6,9-11H2,(H,23,24);2-3,5-6,12-13H,4H2,1H3;1-2,4-5,11-12H,3H2,(H,13,14);1-3,11-12H,4-6H2
InChIKeySIPKKUCZMDJEGK-UHFFFAOYSA-N
XLogP9.46
TPSA370.66 Ų
H-Bond Donors14
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001324.24
LogP ≤ 59.46
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetic acid;[3-(bromomethyl)-5-(hydroxymethyl)phenyl]methanol;2-(5-hydroxy-1H-indol-3-yl)acetic acid;methyl 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetate;methyl 2-(5-hydroxy-1H-indol-3-yl)acetate with MolForge

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Related Compounds

2-[5-(3-carbazol-9-ylpropoxy)-1H-indol-3-yl]acetic acid
CID 51038932
5,5'-Sebacoyldi(oxytryptamine) diacetate
CID 3040616
(2S)-2-amino-3-[5-[2-(5-hydroxy-1H-indol-3-yl)acetyl]oxy-1H-indol-3-yl]propanoic acid
CID 54296041
(2S)-2-[[[4-[[4-[2-[2-[2-[2-[[4-[4-[N-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl]-2-[2-(1H-indol-3-yl)ethoxy]phenyl]imino-1,4-dihydroxybutylidene]amino]ethoxy]ethoxy]ethoxy]ethylimino]-1,4-dihydroxybutylidene]amino]-3-[2-(1H-indol-3-yl)ethoxy]phenyl]-hydroxymethylidene]amino]-3-(1H-indol-3-yl)propanoic acid
CID 132547207
3-(1H-indol-3-yl)-4-(5-phenylmethoxy-1H-indol-3-yl)furan-2,5-dione
CID 14855716
methyl 2-[5-(3-carbazol-9-ylpropoxy)-1H-indol-3-yl]acetate
CID 51038931
3-[2-[bis(5-hydroxy-1H-indol-3-yl)methyl]-5-hydroxy-1H-indol-3-yl]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 53791995
9-ethyl-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid;6-phenylmethoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid
CID 67625505
3-[8-(Hydroxymethyl)-2-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;[2-methoxy-10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-8-yl]methyl acetate
CID 88453833
3-[8-(Hydroxymethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione;[10-[4-(5-methoxy-1-methylindol-3-yl)-2,5-dioxofuran-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-8-yl]methyl acetate
CID 88453880
methyl 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetate
CID 118563781
2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetic acid
CID 118563783

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetic acid;[3-(bromomethyl)-5-(hydroxymethyl)phenyl]methanol;2-(5-hydroxy-1H-indol-3-yl)acetic acid;methyl 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetate;methyl 2-(5-hydroxy-1H-indol-3-yl)acetate?
The IUPAC name of 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetic acid;[3-(bromomethyl)-5-(hydroxymethyl)phenyl]methanol;2-(5-hydroxy-1H-indol-3-yl)acetic acid;methyl 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetate;methyl 2-(5-hydroxy-1H-indol-3-yl)acetate (CID 160845635) is 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetic acid;[3-(bromomethyl)-5-(hydroxymethyl)phenyl]methanol;2-(5-hydroxy-1H-indol-3-yl)acetic acid;methyl 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetate;methyl 2-(5-hydroxy-1H-indol-3-yl)acetate.
What is the SMILES notation for 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetic acid;[3-(bromomethyl)-5-(hydroxymethyl)phenyl]methanol;2-(5-hydroxy-1H-indol-3-yl)acetic acid;methyl 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetate;methyl 2-(5-hydroxy-1H-indol-3-yl)acetate?
The canonical SMILES for 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetic acid;[3-(bromomethyl)-5-(hydroxymethyl)phenyl]methanol;2-(5-hydroxy-1H-indol-3-yl)acetic acid;methyl 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetate;methyl 2-(5-hydroxy-1H-indol-3-yl)acetate is COC(=O)Cc1c[nH]c2ccc(O)cc12.COC(=O)Cc1c[nH]c2ccc(OCc3cc(CO)cc(CO)c3)cc12.O=C(O)Cc1c[nH]c2ccc(O)cc12.O=C(O)Cc1c[nH]c2ccc(OCc3cc(CO)cc(CO)c3)cc12.OCc1cc(CO)cc(CBr)c1.
What is the InChIKey of 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetic acid;[3-(bromomethyl)-5-(hydroxymethyl)phenyl]methanol;2-(5-hydroxy-1H-indol-3-yl)acetic acid;methyl 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetate;methyl 2-(5-hydroxy-1H-indol-3-yl)acetate?
The InChIKey is SIPKKUCZMDJEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5.C19H19NO5.C11H11NO3.C10H9NO3.C9H11BrO2/c1-25-20(24)7-16-9-21-19-3-2-17(8-18(16)19)26-12-15-5-13(10-22)4-14(6-15)11-23;21-9-12-3-13(10-22)5-14(4-12)11-25-16-1-2-18-17(7-16)15(8-20-18)6-19(23)24;1-15-11(14)4-7-6-12-10-3-2-8(13)5-9(7)10;12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14;10-4-7-1-8(5-11)3-9(2-7)6-12/h2-6,8-9,21-23H,7,10-12H2,1H3;1-5,7-8,20-22H,6,9-11H2,(H,23,24);2-3,5-6,12-13H,4H2,1H3;1-2,4-5,11-12H,3H2,(H,13,14);1-3,11-12H,4-6H2.
What are the key properties of 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetic acid;[3-(bromomethyl)-5-(hydroxymethyl)phenyl]methanol;2-(5-hydroxy-1H-indol-3-yl)acetic acid;methyl 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetate;methyl 2-(5-hydroxy-1H-indol-3-yl)acetate?
2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetic acid;[3-(bromomethyl)-5-(hydroxymethyl)phenyl]methanol;2-(5-hydroxy-1H-indol-3-yl)acetic acid;methyl 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetate;methyl 2-(5-hydroxy-1H-indol-3-yl)acetate has a molecular weight of 1324.24 g/mol, XLogP of 9.46, 21 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetic acid;[3-(bromomethyl)-5-(hydroxymethyl)phenyl]methanol;2-(5-hydroxy-1H-indol-3-yl)acetic acid;methyl 2-[5-[[3,5-bis(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetate;methyl 2-(5-hydroxy-1H-indol-3-yl)acetate is sourced from PubChem (CID 160845635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).