(3R)-5-bromospiro[1H-indole-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium]-2-one

C18H15BrN3O+ — CID 7372065

IUPAC(3R)-5-bromospiro[1H-indole-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium]-2-one
SMILESO=C1Nc2ccc(Br)cc2[C@]12[NH2+]CCc1c2[nH]c2ccccc12
InChIInChI=1S/C18H14BrN3O/c19-10-5-6-15-13(9-10)18(17(23)22-15)16-12(7-8-20-18)11-3-1-2-4-14(11)21-16/h1-6,9,20-21H,7-8H2,(H,22,23)/p+1/t18-/m1/s1
InChIKeyPNLXNAGKABBCNM-GOSISDBHSA-O
MW369.24 g/mol
LogP2.25
Rot. Bonds

About (3R)-5-bromospiro[1H-indole-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium]-2-one

(3R)-5-bromospiro[1H-indole-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium]-2-one (PubChem CID 7372065) has the molecular formula C18H15BrN3O+ and a molecular weight of 369.24 g/mol. Its IUPAC name is (3R)-5-bromospiro[1H-indole-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium]-2-one.

Molecular Properties

Compound Name(3R)-5-bromospiro[1H-indole-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium]-2-one
PubChem CID7372065
Molecular FormulaC18H15BrN3O+
Molecular Weight369.24 g/mol
Exact Mass368.04
IUPAC Name(3R)-5-bromospiro[1H-indole-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium]-2-one
SMILESO=C1Nc2ccc(Br)cc2[C@]12[NH2+]CCc1c2[nH]c2ccccc12
InChIInChI=1S/C18H14BrN3O/c19-10-5-6-15-13(9-10)18(17(23)22-15)16-12(7-8-20-18)11-3-1-2-4-14(11)21-16/h1-6,9,20-21H,7-8H2,(H,22,23)/p+1/t18-/m1/s1
InChIKeyPNLXNAGKABBCNM-GOSISDBHSA-O
XLogP2.25
TPSA61.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

(3R)-5-bromo-2'-butanoylspiro[1H-indole-3,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2-one
CID 40854034
3-amino-5-bromo-3-(3-methyl-1H-indol-2-yl)-1H-indol-2-one
CID 89441282
(1R)-N-ethyl-2'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-indole]-1'-carboxamide
CID 8016305
(3R)-5-chlorospiro[1H-indole-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-2-one
CID 70667729
(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
1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1-carboxylate
CID 4247395
ditert-butyl (1R)-5'-bromo-2'-oxospiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-1',2-dicarboxylate
CID 122207576
(3S)-5-bromo-3-hydroxy-3-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-1H-indol-2-one
CID 1425696
(1S)-1'-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,2'-pyrrolidin-1-ium]
CID 6923539
9H-carbazole;3,6-dibromo-9H-carbazole
CID 159453130
(3R,3'R)-3'-methylspiro[1H-indole-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-2-one
CID 928519

Frequently Asked Questions

What is the IUPAC name of (3R)-5-bromospiro[1H-indole-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium]-2-one?
The IUPAC name of (3R)-5-bromospiro[1H-indole-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium]-2-one (CID 7372065) is (3R)-5-bromospiro[1H-indole-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium]-2-one.
What is the SMILES notation for (3R)-5-bromospiro[1H-indole-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium]-2-one?
The canonical SMILES for (3R)-5-bromospiro[1H-indole-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium]-2-one is O=C1Nc2ccc(Br)cc2[C@]12[NH2+]CCc1c2[nH]c2ccccc12.
What is the InChIKey of (3R)-5-bromospiro[1H-indole-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium]-2-one?
The InChIKey is PNLXNAGKABBCNM-GOSISDBHSA-O. The full InChI is InChI=1S/C18H14BrN3O/c19-10-5-6-15-13(9-10)18(17(23)22-15)16-12(7-8-20-18)11-3-1-2-4-14(11)21-16/h1-6,9,20-21H,7-8H2,(H,22,23)/p+1/t18-/m1/s1.
What are the key properties of (3R)-5-bromospiro[1H-indole-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium]-2-one?
(3R)-5-bromospiro[1H-indole-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium]-2-one has a molecular weight of 369.24 g/mol, XLogP of 2.25, 0 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-bromospiro[1H-indole-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium]-2-one is sourced from PubChem (CID 7372065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).