(2'R,3S,3'S)-5-bromo-2'-(hydroxymethyl)-3'-(4-methoxyphenyl)spiro[1H-indole-3,1'-cyclopropane]-2-one

C18H16BrNO3 — CID 71653351

IUPAC(2'R,3S,3'S)-5-bromo-2'-(hydroxymethyl)-3'-(4-methoxyphenyl)spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCOc1ccc([C@@H]2[C@@H](CO)[C@@]23C(=O)Nc2ccc(Br)cc23)cc1
InChIInChI=1S/C18H16BrNO3/c1-23-12-5-2-10(3-6-12)16-14(9-21)18(16)13-8-11(19)4-7-15(13)20-17(18)22/h2-8,14,16,21H,9H2,1H3,(H,20,22)/t14-,16-,18-/m1/s1
InChIKeyGAPHBERKVVYOLM-QGPMSJSTSA-N
MW374.23 g/mol
LogP3.05
Rot. Bonds3

About (2'R,3S,3'S)-5-bromo-2'-(hydroxymethyl)-3'-(4-methoxyphenyl)spiro[1H-indole-3,1'-cyclopropane]-2-one

(2'R,3S,3'S)-5-bromo-2'-(hydroxymethyl)-3'-(4-methoxyphenyl)spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 71653351) has the molecular formula C18H16BrNO3 and a molecular weight of 374.23 g/mol. Its IUPAC name is (2'R,3S,3'S)-5-bromo-2'-(hydroxymethyl)-3'-(4-methoxyphenyl)spiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(2'R,3S,3'S)-5-bromo-2'-(hydroxymethyl)-3'-(4-methoxyphenyl)spiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID71653351
Molecular FormulaC18H16BrNO3
Molecular Weight374.23 g/mol
Exact Mass373.03
IUPAC Name(2'R,3S,3'S)-5-bromo-2'-(hydroxymethyl)-3'-(4-methoxyphenyl)spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCOc1ccc([C@@H]2[C@@H](CO)[C@@]23C(=O)Nc2ccc(Br)cc23)cc1
InChIInChI=1S/C18H16BrNO3/c1-23-12-5-2-10(3-6-12)16-14(9-21)18(16)13-8-11(19)4-7-15(13)20-17(18)22/h2-8,14,16,21H,9H2,1H3,(H,20,22)/t14-,16-,18-/m1/s1
InChIKeyGAPHBERKVVYOLM-QGPMSJSTSA-N
XLogP3.05
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl (1'S,2'S)-5-bromo-2-oxospiro[1H-indole-3,3'-cyclopropane]-1',2'-dicarboxylate
CID 122193082
methyl 2-(5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl)acetate
CID 15956437
5-bromo-3-hydroxy-3-prop-2-enyl-1H-indol-2-one
CID 12982620
(3'S,5'S)-5-bromo-3',5'-diphenylspiro[1H-indole-3,4'-cyclohexane]-1',2-dione
CID 57379164
(3S)-5-bromo-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indol-2-one
CID 40944624
(3S)-5-bromo-3-hydroxy-3-(2-oxopropyl)-1H-indol-2-one
CID 752249
(3S,3'R,5'R)-5-bromo-N-(4-methoxyphenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 26885243
(3R,3'R,5'S)-5'-(2-amino-2-oxoethyl)-5-bromo-N-(2,5-dimethoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 40915911
(3S)-3-[5-amino-1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]-5-bromo-3-hydroxy-1H-indol-2-one
CID 99807246
1,3-dibromo-5-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]benzene
CID 122624725
(3R)-3-(hydroxymethyl)-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one
CID 166462052
(5S,10bS)-5'-bromo-7-methoxy-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 42422496

Frequently Asked Questions

What is the IUPAC name of (2'R,3S,3'S)-5-bromo-2'-(hydroxymethyl)-3'-(4-methoxyphenyl)spiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of (2'R,3S,3'S)-5-bromo-2'-(hydroxymethyl)-3'-(4-methoxyphenyl)spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 71653351) is (2'R,3S,3'S)-5-bromo-2'-(hydroxymethyl)-3'-(4-methoxyphenyl)spiro[1H-indole-3,1'-cyclopropane]-2-one.
What is the SMILES notation for (2'R,3S,3'S)-5-bromo-2'-(hydroxymethyl)-3'-(4-methoxyphenyl)spiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for (2'R,3S,3'S)-5-bromo-2'-(hydroxymethyl)-3'-(4-methoxyphenyl)spiro[1H-indole-3,1'-cyclopropane]-2-one is COc1ccc([C@@H]2[C@@H](CO)[C@@]23C(=O)Nc2ccc(Br)cc23)cc1.
What is the InChIKey of (2'R,3S,3'S)-5-bromo-2'-(hydroxymethyl)-3'-(4-methoxyphenyl)spiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is GAPHBERKVVYOLM-QGPMSJSTSA-N. The full InChI is InChI=1S/C18H16BrNO3/c1-23-12-5-2-10(3-6-12)16-14(9-21)18(16)13-8-11(19)4-7-15(13)20-17(18)22/h2-8,14,16,21H,9H2,1H3,(H,20,22)/t14-,16-,18-/m1/s1.
What are the key properties of (2'R,3S,3'S)-5-bromo-2'-(hydroxymethyl)-3'-(4-methoxyphenyl)spiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'R,3S,3'S)-5-bromo-2'-(hydroxymethyl)-3'-(4-methoxyphenyl)spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 374.23 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3S,3'S)-5-bromo-2'-(hydroxymethyl)-3'-(4-methoxyphenyl)spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 71653351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).