(1R,2R)-1-[6-bromo-3-[2-(dimethylamino)ethyl]-1H-indol-2-yl]-1-methoxy-3-methylbutane-2,3-diol

C18H27BrN2O3 — CID 162649605

IUPAC(1R,2R)-1-[6-bromo-3-[2-(dimethylamino)ethyl]-1H-indol-2-yl]-1-methoxy-3-methylbutane-2,3-diol
SMILESCO[C@H](c1[nH]c2cc(Br)ccc2c1CCN(C)C)[C@@H](O)C(C)(C)O
InChIInChI=1S/C18H27BrN2O3/c1-18(2,23)17(22)16(24-5)15-13(8-9-21(3)4)12-7-6-11(19)10-14(12)20-15/h6-7,10,16-17,20,22-23H,8-9H2,1-5H3/t16-,17-/m1/s1
InChIKeyDPQJFEBBSOPQET-IAGOWNOFSA-N
MW399.33 g/mol
LogP2.85
Rot. Bonds7

About (1R,2R)-1-[6-bromo-3-[2-(dimethylamino)ethyl]-1H-indol-2-yl]-1-methoxy-3-methylbutane-2,3-diol

(1R,2R)-1-[6-bromo-3-[2-(dimethylamino)ethyl]-1H-indol-2-yl]-1-methoxy-3-methylbutane-2,3-diol (PubChem CID 162649605) has the molecular formula C18H27BrN2O3 and a molecular weight of 399.33 g/mol. Its IUPAC name is (1R,2R)-1-[6-bromo-3-[2-(dimethylamino)ethyl]-1H-indol-2-yl]-1-methoxy-3-methylbutane-2,3-diol.

Molecular Properties

Compound Name(1R,2R)-1-[6-bromo-3-[2-(dimethylamino)ethyl]-1H-indol-2-yl]-1-methoxy-3-methylbutane-2,3-diol
PubChem CID162649605
Molecular FormulaC18H27BrN2O3
Molecular Weight399.33 g/mol
Exact Mass398.12
IUPAC Name(1R,2R)-1-[6-bromo-3-[2-(dimethylamino)ethyl]-1H-indol-2-yl]-1-methoxy-3-methylbutane-2,3-diol
SMILESCO[C@H](c1[nH]c2cc(Br)ccc2c1CCN(C)C)[C@@H](O)C(C)(C)O
InChIInChI=1S/C18H27BrN2O3/c1-18(2,23)17(22)16(24-5)15-13(8-9-21(3)4)12-7-6-11(19)10-14(12)20-15/h6-7,10,16-17,20,22-23H,8-9H2,1-5H3/t16-,17-/m1/s1
InChIKeyDPQJFEBBSOPQET-IAGOWNOFSA-N
XLogP2.85
TPSA68.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-[6-bromo-3-[2-(dimethylamino)ethyl]-1H-indol-2-yl]-1-methoxy-3-methylbutane-2,3-diol?
The IUPAC name of (1R,2R)-1-[6-bromo-3-[2-(dimethylamino)ethyl]-1H-indol-2-yl]-1-methoxy-3-methylbutane-2,3-diol (CID 162649605) is (1R,2R)-1-[6-bromo-3-[2-(dimethylamino)ethyl]-1H-indol-2-yl]-1-methoxy-3-methylbutane-2,3-diol.
What is the SMILES notation for (1R,2R)-1-[6-bromo-3-[2-(dimethylamino)ethyl]-1H-indol-2-yl]-1-methoxy-3-methylbutane-2,3-diol?
The canonical SMILES for (1R,2R)-1-[6-bromo-3-[2-(dimethylamino)ethyl]-1H-indol-2-yl]-1-methoxy-3-methylbutane-2,3-diol is CO[C@H](c1[nH]c2cc(Br)ccc2c1CCN(C)C)[C@@H](O)C(C)(C)O.
What is the InChIKey of (1R,2R)-1-[6-bromo-3-[2-(dimethylamino)ethyl]-1H-indol-2-yl]-1-methoxy-3-methylbutane-2,3-diol?
The InChIKey is DPQJFEBBSOPQET-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H27BrN2O3/c1-18(2,23)17(22)16(24-5)15-13(8-9-21(3)4)12-7-6-11(19)10-14(12)20-15/h6-7,10,16-17,20,22-23H,8-9H2,1-5H3/t16-,17-/m1/s1.
What are the key properties of (1R,2R)-1-[6-bromo-3-[2-(dimethylamino)ethyl]-1H-indol-2-yl]-1-methoxy-3-methylbutane-2,3-diol?
(1R,2R)-1-[6-bromo-3-[2-(dimethylamino)ethyl]-1H-indol-2-yl]-1-methoxy-3-methylbutane-2,3-diol has a molecular weight of 399.33 g/mol, XLogP of 2.85, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-[6-bromo-3-[2-(dimethylamino)ethyl]-1H-indol-2-yl]-1-methoxy-3-methylbutane-2,3-diol is sourced from PubChem (CID 162649605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).