5-bromo-3'-methyl-6'-(7-methyl-1H-indol-3-yl)-2-oxo-1'-phenylspiro[1H-indole-3,4'-7H-pyrazolo[5,4-b]pyridine]-5'-carbonitrile

C30H21BrN6O — CID 136830847

IUPAC5-bromo-3'-methyl-6'-(7-methyl-1H-indol-3-yl)-2-oxo-1'-phenylspiro[1H-indole-3,4'-7H-pyrazolo[5,4-b]pyridine]-5'-carbonitrile
SMILESCc1nn(-c2ccccc2)c2c1C1(C(=O)Nc3ccc(Br)cc31)C(C#N)=C(c1c[nH]c3c(C)cccc13)N2
InChIInChI=1S/C30H21BrN6O/c1-16-7-6-10-20-21(15-33-26(16)20)27-23(14-32)30(22-13-18(31)11-12-24(22)34-29(30)38)25-17(2)36-37(28(25)35-27)19-8-4-3-5-9-19/h3-13,15,33,35H,1-2H3,(H,34,38)
InChIKeyVGKNRJNNWFRLLE-UHFFFAOYSA-N
MW561.44 g/mol
LogP6.33
Rot. Bonds2

About 5-bromo-3'-methyl-6'-(7-methyl-1H-indol-3-yl)-2-oxo-1'-phenylspiro[1H-indole-3,4'-7H-pyrazolo[5,4-b]pyridine]-5'-carbonitrile

5-bromo-3'-methyl-6'-(7-methyl-1H-indol-3-yl)-2-oxo-1'-phenylspiro[1H-indole-3,4'-7H-pyrazolo[5,4-b]pyridine]-5'-carbonitrile (PubChem CID 136830847) has the molecular formula C30H21BrN6O and a molecular weight of 561.44 g/mol. Its IUPAC name is 5-bromo-3'-methyl-6'-(7-methyl-1H-indol-3-yl)-2-oxo-1'-phenylspiro[1H-indole-3,4'-7H-pyrazolo[5,4-b]pyridine]-5'-carbonitrile.

Molecular Properties

Compound Name5-bromo-3'-methyl-6'-(7-methyl-1H-indol-3-yl)-2-oxo-1'-phenylspiro[1H-indole-3,4'-7H-pyrazolo[5,4-b]pyridine]-5'-carbonitrile
PubChem CID136830847
Molecular FormulaC30H21BrN6O
Molecular Weight561.44 g/mol
Exact Mass560.10
IUPAC Name5-bromo-3'-methyl-6'-(7-methyl-1H-indol-3-yl)-2-oxo-1'-phenylspiro[1H-indole-3,4'-7H-pyrazolo[5,4-b]pyridine]-5'-carbonitrile
SMILESCc1nn(-c2ccccc2)c2c1C1(C(=O)Nc3ccc(Br)cc31)C(C#N)=C(c1c[nH]c3c(C)cccc13)N2
InChIInChI=1S/C30H21BrN6O/c1-16-7-6-10-20-21(15-33-26(16)20)27-23(14-32)30(22-13-18(31)11-12-24(22)34-29(30)38)25-17(2)36-37(28(25)35-27)19-8-4-3-5-9-19/h3-13,15,33,35H,1-2H3,(H,34,38)
InChIKeyVGKNRJNNWFRLLE-UHFFFAOYSA-N
XLogP6.33
TPSA98.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.44
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6'-(1H-indol-3-yl)-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-7H-pyrazolo[5,4-b]pyridine]-5'-carbonitrile
CID 136830837
(3R)-6'-amino-5-bromo-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 1035483
(3R)-5-bromo-3'-methyl-1'-phenylspiro[1H-indole-3,4'-6,7,8,9-tetrahydropyrazolo[5,4-b]quinoline]-2,5'-dione
CID 136776877
5'-fluoro-12-methyl-14-phenylspiro[13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaene-10,3'-1H-indole]-2',8-dione
CID 135878866
6'-amino-3',5-dimethyl-1'-(4-methylphenyl)-2-oxospiro[1H-indole-3,4'-7H-pyrazolo[5,4-b]pyridine]-5'-carbonitrile
CID 135621350
6-bromo-6'-methyl-4'-phenylspiro[1H-indole-3,8'-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-triene]-2,10',12'-trione
CID 137317895
6'-amino-3'-methyl-1'-(4-nitrophenyl)-2-oxospiro[1H-indole-3,4'-7H-pyrazolo[5,4-b]pyridine]-5'-carbonitrile
CID 135621337
(3S)-6'-methyl-5-nitro-4'-phenylspiro[1H-indole-3,8'-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-triene]-2,10',12'-trione
CID 136776900
ethyl 6'-amino-5-bromo-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carboxylate
CID 56927379
2-oxo-1',6'-diphenyl-3'-thiophen-2-ylspiro[1H-indole-3,4'-7H-pyrazolo[5,4-b]pyridine]-5'-carbonitrile
CID 171355275
5-fluoro-3'-methyl-1'-phenylspiro[1H-indole-3,4'-6,7,8,9-tetrahydropyrazolo[5,4-b][1,6]naphthyridine]-2,5'-dione
CID 139233275
(3R)-6'-amino-6-chloro-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 1219386

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3'-methyl-6'-(7-methyl-1H-indol-3-yl)-2-oxo-1'-phenylspiro[1H-indole-3,4'-7H-pyrazolo[5,4-b]pyridine]-5'-carbonitrile?
The IUPAC name of 5-bromo-3'-methyl-6'-(7-methyl-1H-indol-3-yl)-2-oxo-1'-phenylspiro[1H-indole-3,4'-7H-pyrazolo[5,4-b]pyridine]-5'-carbonitrile (CID 136830847) is 5-bromo-3'-methyl-6'-(7-methyl-1H-indol-3-yl)-2-oxo-1'-phenylspiro[1H-indole-3,4'-7H-pyrazolo[5,4-b]pyridine]-5'-carbonitrile.
What is the SMILES notation for 5-bromo-3'-methyl-6'-(7-methyl-1H-indol-3-yl)-2-oxo-1'-phenylspiro[1H-indole-3,4'-7H-pyrazolo[5,4-b]pyridine]-5'-carbonitrile?
The canonical SMILES for 5-bromo-3'-methyl-6'-(7-methyl-1H-indol-3-yl)-2-oxo-1'-phenylspiro[1H-indole-3,4'-7H-pyrazolo[5,4-b]pyridine]-5'-carbonitrile is Cc1nn(-c2ccccc2)c2c1C1(C(=O)Nc3ccc(Br)cc31)C(C#N)=C(c1c[nH]c3c(C)cccc13)N2.
What is the InChIKey of 5-bromo-3'-methyl-6'-(7-methyl-1H-indol-3-yl)-2-oxo-1'-phenylspiro[1H-indole-3,4'-7H-pyrazolo[5,4-b]pyridine]-5'-carbonitrile?
The InChIKey is VGKNRJNNWFRLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21BrN6O/c1-16-7-6-10-20-21(15-33-26(16)20)27-23(14-32)30(22-13-18(31)11-12-24(22)34-29(30)38)25-17(2)36-37(28(25)35-27)19-8-4-3-5-9-19/h3-13,15,33,35H,1-2H3,(H,34,38).
What are the key properties of 5-bromo-3'-methyl-6'-(7-methyl-1H-indol-3-yl)-2-oxo-1'-phenylspiro[1H-indole-3,4'-7H-pyrazolo[5,4-b]pyridine]-5'-carbonitrile?
5-bromo-3'-methyl-6'-(7-methyl-1H-indol-3-yl)-2-oxo-1'-phenylspiro[1H-indole-3,4'-7H-pyrazolo[5,4-b]pyridine]-5'-carbonitrile has a molecular weight of 561.44 g/mol, XLogP of 6.33, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3'-methyl-6'-(7-methyl-1H-indol-3-yl)-2-oxo-1'-phenylspiro[1H-indole-3,4'-7H-pyrazolo[5,4-b]pyridine]-5'-carbonitrile is sourced from PubChem (CID 136830847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).