5-bromo-N-(1-hydroxypropan-2-yl)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide

C20H24BrN3O2 — CID 144653635

IUPAC5-bromo-N-(1-hydroxypropan-2-yl)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILESCC(CO)NC(=O)C1C=C2c3cccc4c3c(c(Br)n4C)CC2N(C)C1
InChIInChI=1S/C20H24BrN3O2/c1-11(10-25)22-20(26)12-7-14-13-5-4-6-16-18(13)15(19(21)24(16)3)8-17(14)23(2)9-12/h4-7,11-12,17,25H,8-10H2,1-3H3,(H,22,26)
InChIKeyGJVUHAOXDATENX-UHFFFAOYSA-N
MW418.34 g/mol
LogP2.31
Rot. Bonds3

About 5-bromo-N-(1-hydroxypropan-2-yl)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide

5-bromo-N-(1-hydroxypropan-2-yl)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 144653635) has the molecular formula C20H24BrN3O2 and a molecular weight of 418.34 g/mol. Its IUPAC name is 5-bromo-N-(1-hydroxypropan-2-yl)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(1-hydroxypropan-2-yl)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
PubChem CID144653635
Molecular FormulaC20H24BrN3O2
Molecular Weight418.34 g/mol
Exact Mass417.11
IUPAC Name5-bromo-N-(1-hydroxypropan-2-yl)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILESCC(CO)NC(=O)C1C=C2c3cccc4c3c(c(Br)n4C)CC2N(C)C1
InChIInChI=1S/C20H24BrN3O2/c1-11(10-25)22-20(26)12-7-14-13-5-4-6-16-18(13)15(19(21)24(16)3)8-17(14)23(2)9-12/h4-7,11-12,17,25H,8-10H2,1-3H3,(H,22,26)
InChIKeyGJVUHAOXDATENX-UHFFFAOYSA-N
XLogP2.31
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.34
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

N-(1-hydroxypropan-2-yl)-4,5,7-trimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 144653620
(6aR,9R)-5-bromo-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid
CID 139604159
(6aS,9R)-N-[(2R)-1-hydroxypropan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 1268326
CID 172577975
CID 172577975
bis((6aR,9R)-N-[(2S)-1-hydroxypropan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide);(2R,3R)-2,3-dihydroxybutanedioic acid
CID 76957949
(6aR,9R)-5-bromo-N,N-diethyl-7-methyl-4-(3-methylbutanoyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 169001379
(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 90247733
4-(2-aminopropanoyl)-5-bromo-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 169001472
(6aR,9R)-5-bromo-N,N-diethyl-7-methyl-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 169001441
CID 168945046
CID 168945046
(6aR)-N-(4-hydroxybutyl)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 67700350
5-bromo-N,N-diethyl-7-methyl-4-[2-(methylamino)acetyl]-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 169001499

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1-hydroxypropan-2-yl)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
The IUPAC name of 5-bromo-N-(1-hydroxypropan-2-yl)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide (CID 144653635) is 5-bromo-N-(1-hydroxypropan-2-yl)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide.
What is the SMILES notation for 5-bromo-N-(1-hydroxypropan-2-yl)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
The canonical SMILES for 5-bromo-N-(1-hydroxypropan-2-yl)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide is CC(CO)NC(=O)C1C=C2c3cccc4c3c(c(Br)n4C)CC2N(C)C1.
What is the InChIKey of 5-bromo-N-(1-hydroxypropan-2-yl)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
The InChIKey is GJVUHAOXDATENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O2/c1-11(10-25)22-20(26)12-7-14-13-5-4-6-16-18(13)15(19(21)24(16)3)8-17(14)23(2)9-12/h4-7,11-12,17,25H,8-10H2,1-3H3,(H,22,26).
What are the key properties of 5-bromo-N-(1-hydroxypropan-2-yl)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
5-bromo-N-(1-hydroxypropan-2-yl)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 418.34 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1-hydroxypropan-2-yl)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 144653635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).