5-bromo-6-(4-methylpiperazin-1-yl)-N-(4-quinolin-3-ylphenyl)-2,3-dihydroindole-1-carboxamide

C29H28BrN5O — CID 44533402

IUPAC5-bromo-6-(4-methylpiperazin-1-yl)-N-(4-quinolin-3-ylphenyl)-2,3-dihydroindole-1-carboxamide
SMILESCN1CCN(c2cc3c(cc2Br)CCN3C(=O)Nc2ccc(-c3cnc4ccccc4c3)cc2)CC1
InChIInChI=1S/C29H28BrN5O/c1-33-12-14-34(15-13-33)28-18-27-22(17-25(28)30)10-11-35(27)29(36)32-24-8-6-20(7-9-24)23-16-21-4-2-3-5-26(21)31-19-23/h2-9,16-19H,10-15H2,1H3,(H,32,36)
InChIKeySWBHGWRSYWUKET-UHFFFAOYSA-N
MW542.48 g/mol
LogP6.01
Rot. Bonds3

About 5-bromo-6-(4-methylpiperazin-1-yl)-N-(4-quinolin-3-ylphenyl)-2,3-dihydroindole-1-carboxamide

5-bromo-6-(4-methylpiperazin-1-yl)-N-(4-quinolin-3-ylphenyl)-2,3-dihydroindole-1-carboxamide (PubChem CID 44533402) has the molecular formula C29H28BrN5O and a molecular weight of 542.48 g/mol. Its IUPAC name is 5-bromo-6-(4-methylpiperazin-1-yl)-N-(4-quinolin-3-ylphenyl)-2,3-dihydroindole-1-carboxamide.

Molecular Properties

Compound Name5-bromo-6-(4-methylpiperazin-1-yl)-N-(4-quinolin-3-ylphenyl)-2,3-dihydroindole-1-carboxamide
PubChem CID44533402
Molecular FormulaC29H28BrN5O
Molecular Weight542.48 g/mol
Exact Mass541.15
IUPAC Name5-bromo-6-(4-methylpiperazin-1-yl)-N-(4-quinolin-3-ylphenyl)-2,3-dihydroindole-1-carboxamide
SMILESCN1CCN(c2cc3c(cc2Br)CCN3C(=O)Nc2ccc(-c3cnc4ccccc4c3)cc2)CC1
InChIInChI=1S/C29H28BrN5O/c1-33-12-14-34(15-13-33)28-18-27-22(17-25(28)30)10-11-35(27)29(36)32-24-8-6-20(7-9-24)23-16-21-4-2-3-5-26(21)31-19-23/h2-9,16-19H,10-15H2,1H3,(H,32,36)
InChIKeySWBHGWRSYWUKET-UHFFFAOYSA-N
XLogP6.01
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.48
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-[4-[4-(5-bromo-1H-indol-3-yl)butyl]piperazin-1-yl]-1,2,3,4-tetrahydroacridin-9-amine
CID 145961968
1-(2-{4-[5-Bromo-1-(4-fluoro-phenyl)-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-imidazolidin-2-one
CID 15006456
4-(4-fluorophenyl)-N-[3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]piperidine-1-carboxamide
CID 18435984
4-(4-methylphenyl)-N-[3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]piperidine-1-carboxamide
CID 18435988
4-phenyl-N-[3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]piperidine-1-carboxamide
CID 18436118
1-(4-Bromophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea
CID 44533447
1-(4-Bromo-3-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea
CID 44533486
3-Methyl-1-phenyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one
CID 73977447
N-(2-bromophenyl)-5'-ethylspiro[piperidine-4,4'-pyrrolo[1,2-a]quinoxaline]-1-carboxamide
CID 16030505
1-(4-bromophenyl)-3-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentyl]urea
CID 44533230
1-(6-Bromoquinolin-4-yl)-3-[4-(dimethylamino)phenyl]urea;hydrochloride
CID 44533448
1-(2-Bromophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea;hydrochloride
CID 44533462

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(4-methylpiperazin-1-yl)-N-(4-quinolin-3-ylphenyl)-2,3-dihydroindole-1-carboxamide?
The IUPAC name of 5-bromo-6-(4-methylpiperazin-1-yl)-N-(4-quinolin-3-ylphenyl)-2,3-dihydroindole-1-carboxamide (CID 44533402) is 5-bromo-6-(4-methylpiperazin-1-yl)-N-(4-quinolin-3-ylphenyl)-2,3-dihydroindole-1-carboxamide.
What is the SMILES notation for 5-bromo-6-(4-methylpiperazin-1-yl)-N-(4-quinolin-3-ylphenyl)-2,3-dihydroindole-1-carboxamide?
The canonical SMILES for 5-bromo-6-(4-methylpiperazin-1-yl)-N-(4-quinolin-3-ylphenyl)-2,3-dihydroindole-1-carboxamide is CN1CCN(c2cc3c(cc2Br)CCN3C(=O)Nc2ccc(-c3cnc4ccccc4c3)cc2)CC1.
What is the InChIKey of 5-bromo-6-(4-methylpiperazin-1-yl)-N-(4-quinolin-3-ylphenyl)-2,3-dihydroindole-1-carboxamide?
The InChIKey is SWBHGWRSYWUKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrN5O/c1-33-12-14-34(15-13-33)28-18-27-22(17-25(28)30)10-11-35(27)29(36)32-24-8-6-20(7-9-24)23-16-21-4-2-3-5-26(21)31-19-23/h2-9,16-19H,10-15H2,1H3,(H,32,36).
What are the key properties of 5-bromo-6-(4-methylpiperazin-1-yl)-N-(4-quinolin-3-ylphenyl)-2,3-dihydroindole-1-carboxamide?
5-bromo-6-(4-methylpiperazin-1-yl)-N-(4-quinolin-3-ylphenyl)-2,3-dihydroindole-1-carboxamide has a molecular weight of 542.48 g/mol, XLogP of 6.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(4-methylpiperazin-1-yl)-N-(4-quinolin-3-ylphenyl)-2,3-dihydroindole-1-carboxamide is sourced from PubChem (CID 44533402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).