(2S,4S,5S)-2-[(7-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;5-bromo-3-methyl-1H-indole;6-bromo-3-methyl-1H-indole;7-bromo-3-methyl-1H-indole;5-chloro-3-methyl-1H-indole;6-chloro-3-methyl-1H-indole;7-chloro-3-methyl-1H-indole;3-methyl-1H-indole

C77H73Br4Cl3N8O6 — CID 157078679

IUPAC(2S,4S,5S)-2-[(7-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;5-bromo-3-methyl-1H-indole;6-bromo-3-methyl-1H-indole;7-bromo-3-methyl-1H-indole;5-chloro-3-methyl-1H-indole;6-chloro-3-methyl-1H-indole;7-chloro-3-methyl-1H-indole;3-methyl-1H-indole
SMILESCc1c[nH]c2c(Br)cccc12.Cc1c[nH]c2c(Cl)cccc12.Cc1c[nH]c2cc(Br)ccc12.Cc1c[nH]c2cc(Cl)ccc12.Cc1c[nH]c2ccc(Br)cc12.Cc1c[nH]c2ccc(Cl)cc12.Cc1c[nH]c2ccccc12.OCC1O[C@@H](Oc2c[nH]c3c(Br)cccc23)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H16BrNO6.3C9H8BrN.3C9H8ClN.C9H9N/c15-7-3-1-2-6-8(4-16-10(6)7)21-14-13(20)12(19)11(18)9(5-17)22-14;1-6-5-11-9-3-2-7(10)4-8(6)9;1-6-5-11-9-4-7(10)2-3-8(6)9;1-6-5-11-9-7(6)3-2-4-8(9)10;1-6-5-11-9-3-2-7(10)4-8(6)9;1-6-5-11-9-4-7(10)2-3-8(6)9;1-6-5-11-9-7(6)3-2-4-8(9)10;1-7-6-10-9-5-3-2-4-8(7)9/h1-4,9,11-14,16-20H,5H2;6*2-5,11H,1H3;2-6,10H,1H3/t9?,11-,12+,13?,14-;;;;;;;/m1......./s1
InChIKeyADGUJWUHKGIOFM-PARNFWFUSA-N
MW1632.46 g/mol
LogP21.69
Rot. Bonds3

About (2S,4S,5S)-2-[(7-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;5-bromo-3-methyl-1H-indole;6-bromo-3-methyl-1H-indole;7-bromo-3-methyl-1H-indole;5-chloro-3-methyl-1H-indole;6-chloro-3-methyl-1H-indole;7-chloro-3-methyl-1H-indole;3-methyl-1H-indole

(2S,4S,5S)-2-[(7-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;5-bromo-3-methyl-1H-indole;6-bromo-3-methyl-1H-indole;7-bromo-3-methyl-1H-indole;5-chloro-3-methyl-1H-indole;6-chloro-3-methyl-1H-indole;7-chloro-3-methyl-1H-indole;3-methyl-1H-indole (PubChem CID 157078679) has the molecular formula C77H73Br4Cl3N8O6 and a molecular weight of 1632.46 g/mol. Its IUPAC name is (2S,4S,5S)-2-[(7-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;5-bromo-3-methyl-1H-indole;6-bromo-3-methyl-1H-indole;7-bromo-3-methyl-1H-indole;5-chloro-3-methyl-1H-indole;6-chloro-3-methyl-1H-indole;7-chloro-3-methyl-1H-indole;3-methyl-1H-indole.

Molecular Properties

Compound Name(2S,4S,5S)-2-[(7-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;5-bromo-3-methyl-1H-indole;6-bromo-3-methyl-1H-indole;7-bromo-3-methyl-1H-indole;5-chloro-3-methyl-1H-indole;6-chloro-3-methyl-1H-indole;7-chloro-3-methyl-1H-indole;3-methyl-1H-indole
PubChem CID157078679
Molecular FormulaC77H73Br4Cl3N8O6
Molecular Weight1632.46 g/mol
Exact Mass1626.15
IUPAC Name(2S,4S,5S)-2-[(7-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;5-bromo-3-methyl-1H-indole;6-bromo-3-methyl-1H-indole;7-bromo-3-methyl-1H-indole;5-chloro-3-methyl-1H-indole;6-chloro-3-methyl-1H-indole;7-chloro-3-methyl-1H-indole;3-methyl-1H-indole
SMILESCc1c[nH]c2c(Br)cccc12.Cc1c[nH]c2c(Cl)cccc12.Cc1c[nH]c2cc(Br)ccc12.Cc1c[nH]c2cc(Cl)ccc12.Cc1c[nH]c2ccc(Br)cc12.Cc1c[nH]c2ccc(Cl)cc12.Cc1c[nH]c2ccccc12.OCC1O[C@@H](Oc2c[nH]c3c(Br)cccc23)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H16BrNO6.3C9H8BrN.3C9H8ClN.C9H9N/c15-7-3-1-2-6-8(4-16-10(6)7)21-14-13(20)12(19)11(18)9(5-17)22-14;1-6-5-11-9-3-2-7(10)4-8(6)9;1-6-5-11-9-4-7(10)2-3-8(6)9;1-6-5-11-9-7(6)3-2-4-8(9)10;1-6-5-11-9-3-2-7(10)4-8(6)9;1-6-5-11-9-4-7(10)2-3-8(6)9;1-6-5-11-9-7(6)3-2-4-8(9)10;1-7-6-10-9-5-3-2-4-8(7)9/h1-4,9,11-14,16-20H,5H2;6*2-5,11H,1H3;2-6,10H,1H3/t9?,11-,12+,13?,14-;;;;;;;/m1......./s1
InChIKeyADGUJWUHKGIOFM-PARNFWFUSA-N
XLogP21.69
TPSA225.70 Ų
H-Bond Donors12
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001632.46
LogP ≤ 521.69
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 106

Analyze (2S,4S,5S)-2-[(7-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;5-bromo-3-methyl-1H-indole;6-bromo-3-methyl-1H-indole;7-bromo-3-methyl-1H-indole;5-chloro-3-methyl-1H-indole;6-chloro-3-methyl-1H-indole;7-chloro-3-methyl-1H-indole;3-methyl-1H-indole with MolForge

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Related Compounds

(2S,5S)-2-[(7-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 154018566
(2S,4S,5S)-2-[(6-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 154592078
(2R,3S,4S,5R,6R)-2-[(6-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126969255
(2S,3S,4S,5R)-2-[(5-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 51066631
(2S,3R,4S,5R,6R)-2-[(6-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7567562
2-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 4131401
(2S,3R,4S,5R)-2-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10156539
(2R,3R,4S,5R,6R)-3-[(6-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-2,4,5-triol
CID 68631093
(2R,3R,4R,5S,6S)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 51403940
(2S,3R,4R,5R,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 15043175
(2S,3R,4R,5R,6S)-2-[(6-fluoro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 26470888
(2S,3R,4S,5S,6R)-2-[(5-fluoro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 100960338

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-2-[(7-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;5-bromo-3-methyl-1H-indole;6-bromo-3-methyl-1H-indole;7-bromo-3-methyl-1H-indole;5-chloro-3-methyl-1H-indole;6-chloro-3-methyl-1H-indole;7-chloro-3-methyl-1H-indole;3-methyl-1H-indole?
The IUPAC name of (2S,4S,5S)-2-[(7-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;5-bromo-3-methyl-1H-indole;6-bromo-3-methyl-1H-indole;7-bromo-3-methyl-1H-indole;5-chloro-3-methyl-1H-indole;6-chloro-3-methyl-1H-indole;7-chloro-3-methyl-1H-indole;3-methyl-1H-indole (CID 157078679) is (2S,4S,5S)-2-[(7-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;5-bromo-3-methyl-1H-indole;6-bromo-3-methyl-1H-indole;7-bromo-3-methyl-1H-indole;5-chloro-3-methyl-1H-indole;6-chloro-3-methyl-1H-indole;7-chloro-3-methyl-1H-indole;3-methyl-1H-indole.
What is the SMILES notation for (2S,4S,5S)-2-[(7-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;5-bromo-3-methyl-1H-indole;6-bromo-3-methyl-1H-indole;7-bromo-3-methyl-1H-indole;5-chloro-3-methyl-1H-indole;6-chloro-3-methyl-1H-indole;7-chloro-3-methyl-1H-indole;3-methyl-1H-indole?
The canonical SMILES for (2S,4S,5S)-2-[(7-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;5-bromo-3-methyl-1H-indole;6-bromo-3-methyl-1H-indole;7-bromo-3-methyl-1H-indole;5-chloro-3-methyl-1H-indole;6-chloro-3-methyl-1H-indole;7-chloro-3-methyl-1H-indole;3-methyl-1H-indole is Cc1c[nH]c2c(Br)cccc12.Cc1c[nH]c2c(Cl)cccc12.Cc1c[nH]c2cc(Br)ccc12.Cc1c[nH]c2cc(Cl)ccc12.Cc1c[nH]c2ccc(Br)cc12.Cc1c[nH]c2ccc(Cl)cc12.Cc1c[nH]c2ccccc12.OCC1O[C@@H](Oc2c[nH]c3c(Br)cccc23)C(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,4S,5S)-2-[(7-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;5-bromo-3-methyl-1H-indole;6-bromo-3-methyl-1H-indole;7-bromo-3-methyl-1H-indole;5-chloro-3-methyl-1H-indole;6-chloro-3-methyl-1H-indole;7-chloro-3-methyl-1H-indole;3-methyl-1H-indole?
The InChIKey is ADGUJWUHKGIOFM-PARNFWFUSA-N. The full InChI is InChI=1S/C14H16BrNO6.3C9H8BrN.3C9H8ClN.C9H9N/c15-7-3-1-2-6-8(4-16-10(6)7)21-14-13(20)12(19)11(18)9(5-17)22-14;1-6-5-11-9-3-2-7(10)4-8(6)9;1-6-5-11-9-4-7(10)2-3-8(6)9;1-6-5-11-9-7(6)3-2-4-8(9)10;1-6-5-11-9-3-2-7(10)4-8(6)9;1-6-5-11-9-4-7(10)2-3-8(6)9;1-6-5-11-9-7(6)3-2-4-8(9)10;1-7-6-10-9-5-3-2-4-8(7)9/h1-4,9,11-14,16-20H,5H2;6*2-5,11H,1H3;2-6,10H,1H3/t9?,11-,12+,13?,14-;;;;;;;/m1......./s1.
What are the key properties of (2S,4S,5S)-2-[(7-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;5-bromo-3-methyl-1H-indole;6-bromo-3-methyl-1H-indole;7-bromo-3-methyl-1H-indole;5-chloro-3-methyl-1H-indole;6-chloro-3-methyl-1H-indole;7-chloro-3-methyl-1H-indole;3-methyl-1H-indole?
(2S,4S,5S)-2-[(7-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;5-bromo-3-methyl-1H-indole;6-bromo-3-methyl-1H-indole;7-bromo-3-methyl-1H-indole;5-chloro-3-methyl-1H-indole;6-chloro-3-methyl-1H-indole;7-chloro-3-methyl-1H-indole;3-methyl-1H-indole has a molecular weight of 1632.46 g/mol, XLogP of 21.69, 3 rotatable bonds, 12 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-2-[(7-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;5-bromo-3-methyl-1H-indole;6-bromo-3-methyl-1H-indole;7-bromo-3-methyl-1H-indole;5-chloro-3-methyl-1H-indole;6-chloro-3-methyl-1H-indole;7-chloro-3-methyl-1H-indole;3-methyl-1H-indole is sourced from PubChem (CID 157078679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).