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

C22H15BrN6O3 — CID 137317895

IUPAC6-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
SMILESCc1nn(-c2ccccc2)c2c1C1(C(=O)Nc3cc(Br)ccc31)c1c([nH]c(=O)[nH]c1=O)N2
InChIInChI=1S/C22H15BrN6O3/c1-10-15-18(29(28-10)12-5-3-2-4-6-12)25-17-16(19(30)27-21(32)26-17)22(15)13-8-7-11(23)9-14(13)24-20(22)31/h2-9H,1H3,(H,24,31)(H3,25,26,27,30,32)
InChIKeyQTYGMJMUSBCHNU-UHFFFAOYSA-N
MW491.31 g/mol
LogP2.66
Rot. Bonds1

About 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

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 (PubChem CID 137317895) has the molecular formula C22H15BrN6O3 and a molecular weight of 491.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID137317895
Molecular FormulaC22H15BrN6O3
Molecular Weight491.31 g/mol
Exact Mass490.04
IUPAC Name6-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
SMILESCc1nn(-c2ccccc2)c2c1C1(C(=O)Nc3cc(Br)ccc31)c1c([nH]c(=O)[nH]c1=O)N2
InChIInChI=1S/C22H15BrN6O3/c1-10-15-18(29(28-10)12-5-3-2-4-6-12)25-17-16(19(30)27-21(32)26-17)22(15)13-8-7-11(23)9-14(13)24-20(22)31/h2-9H,1H3,(H,24,31)(H3,25,26,27,30,32)
InChIKeyQTYGMJMUSBCHNU-UHFFFAOYSA-N
XLogP2.66
TPSA124.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.31
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(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
(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-bromo-6'-methylspiro[1H-indole-3,8'-4-oxa-2,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-triene]-2,10',12'-trione
CID 136880064
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
(3R)-6'-amino-5-bromo-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 1035483
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
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
ethyl 6'-amino-5-bromo-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carboxylate
CID 56927379
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-6-chloro-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 1219386
(3S)-6'-amino-6-chloro-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 1219385
5'-bromo-8,8-dimethylspiro[1,7,9,10-tetrahydropyrimido[4,5-b]quinoline-5,3'-1H-indole]-2,2',4,6-tetrone
CID 102490687

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nn(-c2ccccc2)c2c1C1(C(=O)Nc3cc(Br)ccc31)c1c([nH]c(=O)[nH]c1=O)N2.
What is the InChIKey of 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?
The InChIKey is QTYGMJMUSBCHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN6O3/c1-10-15-18(29(28-10)12-5-3-2-4-6-12)25-17-16(19(30)27-21(32)26-17)22(15)13-8-7-11(23)9-14(13)24-20(22)31/h2-9H,1H3,(H,24,31)(H3,25,26,27,30,32).
What are the key properties of 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?
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 has a molecular weight of 491.31 g/mol, XLogP of 2.66, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137317895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).