(2R,5S)-3-benzoyl-1'-benzyl-2-(4-bromophenyl)-4-phenylspiro[1,2-dihydropyrrole-5,3'-indole]-2'-one

C37H27BrN2O2 — CID 177451711

IUPAC(2R,5S)-3-benzoyl-1'-benzyl-2-(4-bromophenyl)-4-phenylspiro[1,2-dihydropyrrole-5,3'-indole]-2'-one
SMILESO=C(C1=C(c2ccccc2)[C@@]2(N[C@@H]1c1ccc(Br)cc1)C(=O)N(Cc1ccccc1)c1ccccc12)c1ccccc1
InChIInChI=1S/C37H27BrN2O2/c38-29-22-20-27(21-23-29)34-32(35(41)28-16-8-3-9-17-28)33(26-14-6-2-7-15-26)37(39-34)30-18-10-11-19-31(30)40(36(37)42)24-25-12-4-1-5-13-25/h1-23,34,39H,24H2/t34-,37-/m1/s1
InChIKeyXRRLNIWXXSNAIU-ZLHGTEGGSA-N
MW611.54 g/mol
LogP7.87
Rot. Bonds6

About (2R,5S)-3-benzoyl-1'-benzyl-2-(4-bromophenyl)-4-phenylspiro[1,2-dihydropyrrole-5,3'-indole]-2'-one

(2R,5S)-3-benzoyl-1'-benzyl-2-(4-bromophenyl)-4-phenylspiro[1,2-dihydropyrrole-5,3'-indole]-2'-one (PubChem CID 177451711) has the molecular formula C37H27BrN2O2 and a molecular weight of 611.54 g/mol. Its IUPAC name is (2R,5S)-3-benzoyl-1'-benzyl-2-(4-bromophenyl)-4-phenylspiro[1,2-dihydropyrrole-5,3'-indole]-2'-one.

Molecular Properties

Compound Name(2R,5S)-3-benzoyl-1'-benzyl-2-(4-bromophenyl)-4-phenylspiro[1,2-dihydropyrrole-5,3'-indole]-2'-one
PubChem CID177451711
Molecular FormulaC37H27BrN2O2
Molecular Weight611.54 g/mol
Exact Mass610.13
IUPAC Name(2R,5S)-3-benzoyl-1'-benzyl-2-(4-bromophenyl)-4-phenylspiro[1,2-dihydropyrrole-5,3'-indole]-2'-one
SMILESO=C(C1=C(c2ccccc2)[C@@]2(N[C@@H]1c1ccc(Br)cc1)C(=O)N(Cc1ccccc1)c1ccccc12)c1ccccc1
InChIInChI=1S/C37H27BrN2O2/c38-29-22-20-27(21-23-29)34-32(35(41)28-16-8-3-9-17-28)33(26-14-6-2-7-15-26)37(39-34)30-18-10-11-19-31(30)40(36(37)42)24-25-12-4-1-5-13-25/h1-23,34,39H,24H2/t34-,37-/m1/s1
InChIKeyXRRLNIWXXSNAIU-ZLHGTEGGSA-N
XLogP7.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.54
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(3R)-1-benzyl-3-[(4-bromophenyl)methyl]-3-(N-hydroxyanilino)indol-2-one
CID 56934764
1'-benzylspiro[1,3-dioxolane-2,3'-indole]-2'-one
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CID 1217465
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CID 53246101
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CID 102334862
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CID 92692506
(3R)-1-[(4-bromophenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 1425799
4-[[2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 67234010
[6-(4-bromophenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-3-benzoyl-1'-benzyl-2-(4-bromophenyl)-4-phenylspiro[1,2-dihydropyrrole-5,3'-indole]-2'-one?
The IUPAC name of (2R,5S)-3-benzoyl-1'-benzyl-2-(4-bromophenyl)-4-phenylspiro[1,2-dihydropyrrole-5,3'-indole]-2'-one (CID 177451711) is (2R,5S)-3-benzoyl-1'-benzyl-2-(4-bromophenyl)-4-phenylspiro[1,2-dihydropyrrole-5,3'-indole]-2'-one.
What is the SMILES notation for (2R,5S)-3-benzoyl-1'-benzyl-2-(4-bromophenyl)-4-phenylspiro[1,2-dihydropyrrole-5,3'-indole]-2'-one?
The canonical SMILES for (2R,5S)-3-benzoyl-1'-benzyl-2-(4-bromophenyl)-4-phenylspiro[1,2-dihydropyrrole-5,3'-indole]-2'-one is O=C(C1=C(c2ccccc2)[C@@]2(N[C@@H]1c1ccc(Br)cc1)C(=O)N(Cc1ccccc1)c1ccccc12)c1ccccc1.
What is the InChIKey of (2R,5S)-3-benzoyl-1'-benzyl-2-(4-bromophenyl)-4-phenylspiro[1,2-dihydropyrrole-5,3'-indole]-2'-one?
The InChIKey is XRRLNIWXXSNAIU-ZLHGTEGGSA-N. The full InChI is InChI=1S/C37H27BrN2O2/c38-29-22-20-27(21-23-29)34-32(35(41)28-16-8-3-9-17-28)33(26-14-6-2-7-15-26)37(39-34)30-18-10-11-19-31(30)40(36(37)42)24-25-12-4-1-5-13-25/h1-23,34,39H,24H2/t34-,37-/m1/s1.
What are the key properties of (2R,5S)-3-benzoyl-1'-benzyl-2-(4-bromophenyl)-4-phenylspiro[1,2-dihydropyrrole-5,3'-indole]-2'-one?
(2R,5S)-3-benzoyl-1'-benzyl-2-(4-bromophenyl)-4-phenylspiro[1,2-dihydropyrrole-5,3'-indole]-2'-one has a molecular weight of 611.54 g/mol, XLogP of 7.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-3-benzoyl-1'-benzyl-2-(4-bromophenyl)-4-phenylspiro[1,2-dihydropyrrole-5,3'-indole]-2'-one is sourced from PubChem (CID 177451711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).