5-bromo-N,N-diethyl-7-methyl-4-[2-(methylamino)acetyl]-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide

C23H29BrN4O2 — CID 169001499

IUPAC5-bromo-N,N-diethyl-7-methyl-4-[2-(methylamino)acetyl]-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILESCCN(CC)C(=O)C1C=C2c3cccc4c3c(c(Br)n4C(=O)CNC)CC2N(C)C1
InChIInChI=1S/C23H29BrN4O2/c1-5-27(6-2)23(30)14-10-16-15-8-7-9-18-21(15)17(11-19(16)26(4)13-14)22(24)28(18)20(29)12-25-3/h7-10,14,19,25H,5-6,11-13H2,1-4H3
InChIKeyVGCAXVFCPZWRCX-UHFFFAOYSA-N
MW473.42 g/mol
LogP3.00
Rot. Bonds5

About 5-bromo-N,N-diethyl-7-methyl-4-[2-(methylamino)acetyl]-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide

5-bromo-N,N-diethyl-7-methyl-4-[2-(methylamino)acetyl]-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 169001499) has the molecular formula C23H29BrN4O2 and a molecular weight of 473.42 g/mol. Its IUPAC name is 5-bromo-N,N-diethyl-7-methyl-4-[2-(methylamino)acetyl]-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

Compound Name5-bromo-N,N-diethyl-7-methyl-4-[2-(methylamino)acetyl]-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
PubChem CID169001499
Molecular FormulaC23H29BrN4O2
Molecular Weight473.42 g/mol
Exact Mass472.15
IUPAC Name5-bromo-N,N-diethyl-7-methyl-4-[2-(methylamino)acetyl]-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILESCCN(CC)C(=O)C1C=C2c3cccc4c3c(c(Br)n4C(=O)CNC)CC2N(C)C1
InChIInChI=1S/C23H29BrN4O2/c1-5-27(6-2)23(30)14-10-16-15-8-7-9-18-21(15)17(11-19(16)26(4)13-14)22(24)28(18)20(29)12-25-3/h7-10,14,19,25H,5-6,11-13H2,1-4H3
InChIKeyVGCAXVFCPZWRCX-UHFFFAOYSA-N
XLogP3.00
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6aR,9R)-5-bromo-N,N-diethyl-7-methyl-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 169001441
(6aR,9R)-4-(2-aminoacetyl)-5-bromo-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 169001393
(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
4-(2-aminopropanoyl)-5-bromo-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 169001472
5-bromo-N,N-diethyl-7-methyl-4-(oxolane-3-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 169001523
(6aR,9R)-N,N-diethyl-5-fluoro-7-methyl-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 170763714
5-bromo-4-(2,6-diaminohexanoyl)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 169001424
1-(2,2-dimethylpropanoyloxy)ethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate
CID 169001469
CID 168945046
CID 168945046
[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate
CID 169001468
1-[(3S)-oxolane-3-carbonyl]oxyethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate
CID 169001480
1-[(6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]ethyl 2,2-dimethylpropanoate
CID 169001426

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N,N-diethyl-7-methyl-4-[2-(methylamino)acetyl]-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
The IUPAC name of 5-bromo-N,N-diethyl-7-methyl-4-[2-(methylamino)acetyl]-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide (CID 169001499) is 5-bromo-N,N-diethyl-7-methyl-4-[2-(methylamino)acetyl]-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide.
What is the SMILES notation for 5-bromo-N,N-diethyl-7-methyl-4-[2-(methylamino)acetyl]-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
The canonical SMILES for 5-bromo-N,N-diethyl-7-methyl-4-[2-(methylamino)acetyl]-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide is CCN(CC)C(=O)C1C=C2c3cccc4c3c(c(Br)n4C(=O)CNC)CC2N(C)C1.
What is the InChIKey of 5-bromo-N,N-diethyl-7-methyl-4-[2-(methylamino)acetyl]-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
The InChIKey is VGCAXVFCPZWRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN4O2/c1-5-27(6-2)23(30)14-10-16-15-8-7-9-18-21(15)17(11-19(16)26(4)13-14)22(24)28(18)20(29)12-25-3/h7-10,14,19,25H,5-6,11-13H2,1-4H3.
What are the key properties of 5-bromo-N,N-diethyl-7-methyl-4-[2-(methylamino)acetyl]-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
5-bromo-N,N-diethyl-7-methyl-4-[2-(methylamino)acetyl]-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 473.42 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N,N-diethyl-7-methyl-4-[2-(methylamino)acetyl]-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 169001499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).