(3R)-5-bromo-2'-butanoylspiro[1H-indole-3,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2-one

C22H20BrN3O2 — CID 40854034

IUPAC(3R)-5-bromo-2'-butanoylspiro[1H-indole-3,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2-one
SMILESCCCC(=O)N1CCc2c([nH]c3ccccc23)[C@]12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C22H20BrN3O2/c1-2-5-19(27)26-11-10-15-14-6-3-4-7-17(14)24-20(15)22(26)16-12-13(23)8-9-18(16)25-21(22)28/h3-4,6-9,12,24H,2,5,10-11H2,1H3,(H,25,28)/t22-/m1/s1
InChIKeyUAEUBFKKYOEIJK-JOCHJYFZSA-N
MW438.33 g/mol
LogP4.31
Rot. Bonds2

About (3R)-5-bromo-2'-butanoylspiro[1H-indole-3,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2-one

(3R)-5-bromo-2'-butanoylspiro[1H-indole-3,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2-one (PubChem CID 40854034) has the molecular formula C22H20BrN3O2 and a molecular weight of 438.33 g/mol. Its IUPAC name is (3R)-5-bromo-2'-butanoylspiro[1H-indole-3,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2-one.

Molecular Properties

Compound Name(3R)-5-bromo-2'-butanoylspiro[1H-indole-3,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2-one
PubChem CID40854034
Molecular FormulaC22H20BrN3O2
Molecular Weight438.33 g/mol
Exact Mass437.07
IUPAC Name(3R)-5-bromo-2'-butanoylspiro[1H-indole-3,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2-one
SMILESCCCC(=O)N1CCc2c([nH]c3ccccc23)[C@]12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C22H20BrN3O2/c1-2-5-19(27)26-11-10-15-14-6-3-4-7-17(14)24-20(15)22(26)16-12-13(23)8-9-18(16)25-21(22)28/h3-4,6-9,12,24H,2,5,10-11H2,1H3,(H,25,28)/t22-/m1/s1
InChIKeyUAEUBFKKYOEIJK-JOCHJYFZSA-N
XLogP4.31
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-5'-bromo-1'-methyl-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 40853701
(1R)-5'-bromo-1'-methyl-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 40853699
(3R)-2'-[2-(4-methylpiperazin-1-yl)acetyl]spiro[1H-indole-3,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2-one
CID 29102721
(3R)-5-bromospiro[1H-indole-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium]-2-one
CID 7372065
ditert-butyl (1R)-5'-bromo-2'-oxospiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-1',2-dicarboxylate
CID 122207576
(1R)-1'-(2-methylpropyl)-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 41285627
(1S)-1'-(2-methylpropyl)-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 41285631
3-amino-5-bromo-3-(3-methyl-1H-indol-2-yl)-1H-indol-2-one
CID 89441282
(1S)-1'-methyl-2-(3-methylbutanoyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 8016017
1-(1-ethyl-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)ethanone
CID 73294070
1'-methyl-2'-oxo-N-propylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2-carboxamide
CID 17198074
(1R)-N-ethyl-2'-oxo-1'-propylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2-carboxamide
CID 8016632

Frequently Asked Questions

What is the IUPAC name of (3R)-5-bromo-2'-butanoylspiro[1H-indole-3,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2-one?
The IUPAC name of (3R)-5-bromo-2'-butanoylspiro[1H-indole-3,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2-one (CID 40854034) is (3R)-5-bromo-2'-butanoylspiro[1H-indole-3,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2-one.
What is the SMILES notation for (3R)-5-bromo-2'-butanoylspiro[1H-indole-3,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2-one?
The canonical SMILES for (3R)-5-bromo-2'-butanoylspiro[1H-indole-3,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2-one is CCCC(=O)N1CCc2c([nH]c3ccccc23)[C@]12C(=O)Nc1ccc(Br)cc12.
What is the InChIKey of (3R)-5-bromo-2'-butanoylspiro[1H-indole-3,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2-one?
The InChIKey is UAEUBFKKYOEIJK-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H20BrN3O2/c1-2-5-19(27)26-11-10-15-14-6-3-4-7-17(14)24-20(15)22(26)16-12-13(23)8-9-18(16)25-21(22)28/h3-4,6-9,12,24H,2,5,10-11H2,1H3,(H,25,28)/t22-/m1/s1.
What are the key properties of (3R)-5-bromo-2'-butanoylspiro[1H-indole-3,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2-one?
(3R)-5-bromo-2'-butanoylspiro[1H-indole-3,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2-one has a molecular weight of 438.33 g/mol, XLogP of 4.31, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-bromo-2'-butanoylspiro[1H-indole-3,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2-one is sourced from PubChem (CID 40854034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).