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

C25H30BrN3O3 — CID 169001523

IUPAC5-bromo-N,N-diethyl-7-methyl-4-(oxolane-3-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILESCCN(CC)C(=O)C1C=C2c3cccc4c3c(c(Br)n4C(=O)C3CCOC3)CC2N(C)C1
InChIInChI=1S/C25H30BrN3O3/c1-4-28(5-2)24(30)16-11-18-17-7-6-8-20-22(17)19(12-21(18)27(3)13-16)23(26)29(20)25(31)15-9-10-32-14-15/h6-8,11,15-16,21H,4-5,9-10,12-14H2,1-3H3
InChIKeyBONWJJFPWRTDPT-UHFFFAOYSA-N
MW500.44 g/mol
LogP3.82
Rot. Bonds4

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

5-bromo-N,N-diethyl-7-methyl-4-(oxolane-3-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 169001523) has the molecular formula C25H30BrN3O3 and a molecular weight of 500.44 g/mol. Its IUPAC name is 5-bromo-N,N-diethyl-7-methyl-4-(oxolane-3-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

Compound Name5-bromo-N,N-diethyl-7-methyl-4-(oxolane-3-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
PubChem CID169001523
Molecular FormulaC25H30BrN3O3
Molecular Weight500.44 g/mol
Exact Mass499.15
IUPAC Name5-bromo-N,N-diethyl-7-methyl-4-(oxolane-3-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILESCCN(CC)C(=O)C1C=C2c3cccc4c3c(c(Br)n4C(=O)C3CCOC3)CC2N(C)C1
InChIInChI=1S/C25H30BrN3O3/c1-4-28(5-2)24(30)16-11-18-17-7-6-8-20-22(17)19(12-21(18)27(3)13-16)23(26)29(20)25(31)15-9-10-32-14-15/h6-8,11,15-16,21H,4-5,9-10,12-14H2,1-3H3
InChIKeyBONWJJFPWRTDPT-UHFFFAOYSA-N
XLogP3.82
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.44
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N,N-diethyl-7-methyl-4-(oxolane-3-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
The IUPAC name of 5-bromo-N,N-diethyl-7-methyl-4-(oxolane-3-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide (CID 169001523) is 5-bromo-N,N-diethyl-7-methyl-4-(oxolane-3-carbonyl)-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-(oxolane-3-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
The canonical SMILES for 5-bromo-N,N-diethyl-7-methyl-4-(oxolane-3-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide is CCN(CC)C(=O)C1C=C2c3cccc4c3c(c(Br)n4C(=O)C3CCOC3)CC2N(C)C1.
What is the InChIKey of 5-bromo-N,N-diethyl-7-methyl-4-(oxolane-3-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
The InChIKey is BONWJJFPWRTDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN3O3/c1-4-28(5-2)24(30)16-11-18-17-7-6-8-20-22(17)19(12-21(18)27(3)13-16)23(26)29(20)25(31)15-9-10-32-14-15/h6-8,11,15-16,21H,4-5,9-10,12-14H2,1-3H3.
What are the key properties of 5-bromo-N,N-diethyl-7-methyl-4-(oxolane-3-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
5-bromo-N,N-diethyl-7-methyl-4-(oxolane-3-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 500.44 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 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-(oxolane-3-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 169001523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).