(3S,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C14H13BrClNO7 — CID 67960786

IUPAC(3S,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)C1O[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)C(O)C(O)[C@@H]1O
InChIInChI=1S/C14H13BrClNO7/c15-4-1-2-5-7(8(4)16)6(3-17-5)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h1-3,9-12,14,17-20H,(H,21,22)/t9?,10-,11?,12?,14+/m0/s1
InChIKeyDHJFFLKPAYHPHU-YDDOZKBNSA-N
MW422.62 g/mol
LogP0.85
Rot. Bonds3

About (3S,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(3S,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 67960786) has the molecular formula C14H13BrClNO7 and a molecular weight of 422.62 g/mol. Its IUPAC name is (3S,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3S,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID67960786
Molecular FormulaC14H13BrClNO7
Molecular Weight422.62 g/mol
Exact Mass420.96
IUPAC Name(3S,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)C1O[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)C(O)C(O)[C@@H]1O
InChIInChI=1S/C14H13BrClNO7/c15-4-1-2-5-7(8(4)16)6(3-17-5)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h1-3,9-12,14,17-20H,(H,21,22)/t9?,10-,11?,12?,14+/m0/s1
InChIKeyDHJFFLKPAYHPHU-YDDOZKBNSA-N
XLogP0.85
TPSA132.24 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.62
LogP ≤ 50.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (3S,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 67960786) is (3S,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (3S,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (3S,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)C1O[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)C(O)C(O)[C@@H]1O.
What is the InChIKey of (3S,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is DHJFFLKPAYHPHU-YDDOZKBNSA-N. The full InChI is InChI=1S/C14H13BrClNO7/c15-4-1-2-5-7(8(4)16)6(3-17-5)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h1-3,9-12,14,17-20H,(H,21,22)/t9?,10-,11?,12?,14+/m0/s1.
What are the key properties of (3S,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(3S,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 422.62 g/mol, XLogP of 0.85, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 67960786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).