(1S,2S,3S)-1'-benzyl-3-(4-bromophenyl)-1-(2,2-dimethylpropanoyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carbonitrile

C29H25BrN2O2 — CID 132544009

IUPAC(1S,2S,3S)-1'-benzyl-3-(4-bromophenyl)-1-(2,2-dimethylpropanoyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carbonitrile
SMILESCC(C)(C)C(=O)[C@@]1(C#N)[C@H](c2ccc(Br)cc2)[C@@]12C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C29H25BrN2O2/c1-27(2,3)25(33)28(18-31)24(20-13-15-21(30)16-14-20)29(28)22-11-7-8-12-23(22)32(26(29)34)17-19-9-5-4-6-10-19/h4-16,24H,17H2,1-3H3/t24-,28+,29-/m0/s1
InChIKeyUEXPBHODCOXJOH-DOUMQJFESA-N
MW513.44 g/mol
LogP6.16
Rot. Bonds4

About (1S,2S,3S)-1'-benzyl-3-(4-bromophenyl)-1-(2,2-dimethylpropanoyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carbonitrile

(1S,2S,3S)-1'-benzyl-3-(4-bromophenyl)-1-(2,2-dimethylpropanoyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carbonitrile (PubChem CID 132544009) has the molecular formula C29H25BrN2O2 and a molecular weight of 513.44 g/mol. Its IUPAC name is (1S,2S,3S)-1'-benzyl-3-(4-bromophenyl)-1-(2,2-dimethylpropanoyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carbonitrile.

Molecular Properties

Compound Name(1S,2S,3S)-1'-benzyl-3-(4-bromophenyl)-1-(2,2-dimethylpropanoyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carbonitrile
PubChem CID132544009
Molecular FormulaC29H25BrN2O2
Molecular Weight513.44 g/mol
Exact Mass512.11
IUPAC Name(1S,2S,3S)-1'-benzyl-3-(4-bromophenyl)-1-(2,2-dimethylpropanoyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carbonitrile
SMILESCC(C)(C)C(=O)[C@@]1(C#N)[C@H](c2ccc(Br)cc2)[C@@]12C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C29H25BrN2O2/c1-27(2,3)25(33)28(18-31)24(20-13-15-21(30)16-14-20)29(28)22-11-7-8-12-23(22)32(26(29)34)17-19-9-5-4-6-10-19/h4-16,24H,17H2,1-3H3/t24-,28+,29-/m0/s1
InChIKeyUEXPBHODCOXJOH-DOUMQJFESA-N
XLogP6.16
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.44
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-1''-(4-bromobenzyl)-5'-nitro-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indoline]-3',3'-dicarbonitrile
CID 166436429
(1-benzyl-3-cyano-2-oxoindol-3-yl) ethyl carbonate
CID 102343309
tert-butyl (4S,5S)-3,3-dicyano-1'-[(4-methoxyphenyl)methyl]-5-naphthalen-2-yl-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate
CID 135004538
methyl 1'-benzyl-3-cyano-2'-oxospiro[cyclopent-3-ene-2,3'-indole]-1-carboxylate
CID 46198045
CID 132544016
CID 132544016
1-benzyl-1'',4'-dimethyl-5'-nitro-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indoline]-3',3'-dicarbonitrile
CID 166436423
(2R,5S)-3-benzoyl-1'-benzyl-2-(4-bromophenyl)-4-phenylspiro[1,2-dihydropyrrole-5,3'-indole]-2'-one
CID 177451711
tert-butyl N-[(3R)-1-benzyl-3-cyano-5-methyl-2-oxoindol-3-yl]carbamate
CID 71658099
(3R)-1-benzyl-3-[(4-bromophenyl)methyl]-3-(N-hydroxyanilino)indol-2-one
CID 56934764
tert-butyl N-[(3S)-1-benzyl-5-bromo-3-hydroperoxy-2-oxoindol-3-yl]carbamate
CID 132821898
1-[(4-bromophenyl)methyl]-4-hydroxy-3-methoxy-4-phenyl-3H-quinolin-2-one
CID 142438079
1-benzyl-5-bromo-3-hydroxy-3-(hydroxymethyl)indol-2-one
CID 102334862

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S)-1'-benzyl-3-(4-bromophenyl)-1-(2,2-dimethylpropanoyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carbonitrile?
The IUPAC name of (1S,2S,3S)-1'-benzyl-3-(4-bromophenyl)-1-(2,2-dimethylpropanoyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carbonitrile (CID 132544009) is (1S,2S,3S)-1'-benzyl-3-(4-bromophenyl)-1-(2,2-dimethylpropanoyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carbonitrile.
What is the SMILES notation for (1S,2S,3S)-1'-benzyl-3-(4-bromophenyl)-1-(2,2-dimethylpropanoyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carbonitrile?
The canonical SMILES for (1S,2S,3S)-1'-benzyl-3-(4-bromophenyl)-1-(2,2-dimethylpropanoyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carbonitrile is CC(C)(C)C(=O)[C@@]1(C#N)[C@H](c2ccc(Br)cc2)[C@@]12C(=O)N(Cc1ccccc1)c1ccccc12.
What is the InChIKey of (1S,2S,3S)-1'-benzyl-3-(4-bromophenyl)-1-(2,2-dimethylpropanoyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carbonitrile?
The InChIKey is UEXPBHODCOXJOH-DOUMQJFESA-N. The full InChI is InChI=1S/C29H25BrN2O2/c1-27(2,3)25(33)28(18-31)24(20-13-15-21(30)16-14-20)29(28)22-11-7-8-12-23(22)32(26(29)34)17-19-9-5-4-6-10-19/h4-16,24H,17H2,1-3H3/t24-,28+,29-/m0/s1.
What are the key properties of (1S,2S,3S)-1'-benzyl-3-(4-bromophenyl)-1-(2,2-dimethylpropanoyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carbonitrile?
(1S,2S,3S)-1'-benzyl-3-(4-bromophenyl)-1-(2,2-dimethylpropanoyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carbonitrile has a molecular weight of 513.44 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S)-1'-benzyl-3-(4-bromophenyl)-1-(2,2-dimethylpropanoyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carbonitrile is sourced from PubChem (CID 132544009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).