benzyl (2R,3R)-6-bromo-3-hydroxy-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate

C17H16BrNO4 — CID 175969298

IUPACbenzyl (2R,3R)-6-bromo-3-hydroxy-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate
SMILESO=C(OCc1ccccc1)N1c2cc(Br)ccc2[C@@H](O)[C@H]1CO
InChIInChI=1S/C17H16BrNO4/c18-12-6-7-13-14(8-12)19(15(9-20)16(13)21)17(22)23-10-11-4-2-1-3-5-11/h1-8,15-16,20-21H,9-10H2/t15-,16-/m1/s1
InChIKeyGTVJIDXUFOJGSF-HZPDHXFCSA-N
MW378.22 g/mol
LogP3.00
Rot. Bonds3

About benzyl (2R,3R)-6-bromo-3-hydroxy-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate

benzyl (2R,3R)-6-bromo-3-hydroxy-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate (PubChem CID 175969298) has the molecular formula C17H16BrNO4 and a molecular weight of 378.22 g/mol. Its IUPAC name is benzyl (2R,3R)-6-bromo-3-hydroxy-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3R)-6-bromo-3-hydroxy-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate
PubChem CID175969298
Molecular FormulaC17H16BrNO4
Molecular Weight378.22 g/mol
Exact Mass377.03
IUPAC Namebenzyl (2R,3R)-6-bromo-3-hydroxy-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate
SMILESO=C(OCc1ccccc1)N1c2cc(Br)ccc2[C@@H](O)[C@H]1CO
InChIInChI=1S/C17H16BrNO4/c18-12-6-7-13-14(8-12)19(15(9-20)16(13)21)17(22)23-10-11-4-2-1-3-5-11/h1-8,15-16,20-21H,9-10H2/t15-,16-/m1/s1
InChIKeyGTVJIDXUFOJGSF-HZPDHXFCSA-N
XLogP3.00
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-6-bromo-1-phenylmethoxycarbonyl-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 154803661
benzyl 8-hydroxy-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylate
CID 150869662
benzyl 5-bromoisoindole-2-carboxylate
CID 90271485
dibenzyl 4-bromobenzene-1,2-dicarboxylate
CID 23134371
benzyl 7-bromo-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 133060509
benzyl 2-[(4-bromophenyl)methyl]-3-hydroxyazetidine-1-carboxylate
CID 118903379
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl 4-[(5-bromo-2-chlorophenoxy)methyl]piperidine-1-carboxylate
CID 166624826
benzyl 6-bromo-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 170648836
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl (3R,4R)-3-(4-bromophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 169209620
benzyl 4-[(3-bromoanilino)methyl]piperidine-1-carboxylate
CID 170459934

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R)-6-bromo-3-hydroxy-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate?
The IUPAC name of benzyl (2R,3R)-6-bromo-3-hydroxy-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate (CID 175969298) is benzyl (2R,3R)-6-bromo-3-hydroxy-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for benzyl (2R,3R)-6-bromo-3-hydroxy-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for benzyl (2R,3R)-6-bromo-3-hydroxy-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate is O=C(OCc1ccccc1)N1c2cc(Br)ccc2[C@@H](O)[C@H]1CO.
What is the InChIKey of benzyl (2R,3R)-6-bromo-3-hydroxy-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate?
The InChIKey is GTVJIDXUFOJGSF-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H16BrNO4/c18-12-6-7-13-14(8-12)19(15(9-20)16(13)21)17(22)23-10-11-4-2-1-3-5-11/h1-8,15-16,20-21H,9-10H2/t15-,16-/m1/s1.
What are the key properties of benzyl (2R,3R)-6-bromo-3-hydroxy-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate?
benzyl (2R,3R)-6-bromo-3-hydroxy-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate has a molecular weight of 378.22 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R)-6-bromo-3-hydroxy-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 175969298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).