(2'R,3S)-2'-(3-bromophenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid

C17H12BrNO3 — CID 99979181

IUPAC(2'R,3S)-2'-(3-bromophenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)[C@@]1(C[C@@H]1c1cccc(Br)c1)C(=O)N2
InChIInChI=1S/C17H12BrNO3/c18-11-3-1-2-9(6-11)13-8-17(13)12-7-10(15(20)21)4-5-14(12)19-16(17)22/h1-7,13H,8H2,(H,19,22)(H,20,21)/t13-,17-/m1/s1
InChIKeyHXIUGYSURBPMPU-CXAGYDPISA-N
MW358.19 g/mol
LogP3.52
Rot. Bonds2

About (2'R,3S)-2'-(3-bromophenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid

(2'R,3S)-2'-(3-bromophenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid (PubChem CID 99979181) has the molecular formula C17H12BrNO3 and a molecular weight of 358.19 g/mol. Its IUPAC name is (2'R,3S)-2'-(3-bromophenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid.

Molecular Properties

Compound Name(2'R,3S)-2'-(3-bromophenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid
PubChem CID99979181
Molecular FormulaC17H12BrNO3
Molecular Weight358.19 g/mol
Exact Mass357.00
IUPAC Name(2'R,3S)-2'-(3-bromophenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)[C@@]1(C[C@@H]1c1cccc(Br)c1)C(=O)N2
InChIInChI=1S/C17H12BrNO3/c18-11-3-1-2-9(6-11)13-8-17(13)12-7-10(15(20)21)4-5-14(12)19-16(17)22/h1-7,13H,8H2,(H,19,22)(H,20,21)/t13-,17-/m1/s1
InChIKeyHXIUGYSURBPMPU-CXAGYDPISA-N
XLogP3.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2'R,3S)-2'-(3-bromophenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid?
The IUPAC name of (2'R,3S)-2'-(3-bromophenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid (CID 99979181) is (2'R,3S)-2'-(3-bromophenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid.
What is the SMILES notation for (2'R,3S)-2'-(3-bromophenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid?
The canonical SMILES for (2'R,3S)-2'-(3-bromophenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid is O=C(O)c1ccc2c(c1)[C@@]1(C[C@@H]1c1cccc(Br)c1)C(=O)N2.
What is the InChIKey of (2'R,3S)-2'-(3-bromophenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid?
The InChIKey is HXIUGYSURBPMPU-CXAGYDPISA-N. The full InChI is InChI=1S/C17H12BrNO3/c18-11-3-1-2-9(6-11)13-8-17(13)12-7-10(15(20)21)4-5-14(12)19-16(17)22/h1-7,13H,8H2,(H,19,22)(H,20,21)/t13-,17-/m1/s1.
What are the key properties of (2'R,3S)-2'-(3-bromophenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid?
(2'R,3S)-2'-(3-bromophenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid has a molecular weight of 358.19 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3S)-2'-(3-bromophenyl)-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxylic acid is sourced from PubChem (CID 99979181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).