1-[(9R)-5-bromo-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N,N-diethylethenamine

C21H26BrN3 — CID 167513632

IUPAC1-[(9R)-5-bromo-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N,N-diethylethenamine
SMILESC=C([C@@H]1C=C2c3cccc4[nH]c(Br)c(c34)CC2N(C)C1)N(CC)CC
InChIInChI=1S/C21H26BrN3/c1-5-25(6-2)13(3)14-10-16-15-8-7-9-18-20(15)17(21(22)23-18)11-19(16)24(4)12-14/h7-10,14,19,23H,3,5-6,11-12H2,1-2,4H3/t14-,19?/m1/s1
InChIKeyDDPKGWQHQDSKOY-MJTSIZKDSA-N
MW400.36 g/mol
LogP4.66
Rot. Bonds4

About 1-[(9R)-5-bromo-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N,N-diethylethenamine

1-[(9R)-5-bromo-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N,N-diethylethenamine (PubChem CID 167513632) has the molecular formula C21H26BrN3 and a molecular weight of 400.36 g/mol. Its IUPAC name is 1-[(9R)-5-bromo-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N,N-diethylethenamine.

Molecular Properties

Compound Name1-[(9R)-5-bromo-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N,N-diethylethenamine
PubChem CID167513632
Molecular FormulaC21H26BrN3
Molecular Weight400.36 g/mol
Exact Mass399.13
IUPAC Name1-[(9R)-5-bromo-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N,N-diethylethenamine
SMILESC=C([C@@H]1C=C2c3cccc4[nH]c(Br)c(c34)CC2N(C)C1)N(CC)CC
InChIInChI=1S/C21H26BrN3/c1-5-25(6-2)13(3)14-10-16-15-8-7-9-18-20(15)17(21(22)23-18)11-19(16)24(4)12-14/h7-10,14,19,23H,3,5-6,11-12H2,1-2,4H3/t14-,19?/m1/s1
InChIKeyDDPKGWQHQDSKOY-MJTSIZKDSA-N
XLogP4.66
TPSA22.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(9R)-5-bromo-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N,N-diethylethenamine with MolForge

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Related Compounds

1-[(6aS)-5-chloro-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N,N-diethylethenamine
CID 166138308
(6aR,9R)-5-bromo-3-deuterio-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 177094387
CID 167513644
CID 167513644
(6aR,9R)-5-bromo-N-cyclopropyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 67943696
[(9R)-5-bromo-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-morpholin-4-ylmethanone
CID 166091744
[(6aR,9R)-5-bromo-7,9-dimethyl-4,6,6a,8-tetrahydroindolo[4,3-fg]quinolin-9-yl]methanol
CID 70118962
(6aR,9R)-5-bromo-N-[(3S)-6-[hydroxy(diphenyl)silyl]-6-methylheptan-3-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 90251328
N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 3981
(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,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;2-methylidenebutanoic acid
CID 174919189
(9R)-4-acetyl-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 168945021

Frequently Asked Questions

What is the IUPAC name of 1-[(9R)-5-bromo-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N,N-diethylethenamine?
The IUPAC name of 1-[(9R)-5-bromo-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N,N-diethylethenamine (CID 167513632) is 1-[(9R)-5-bromo-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N,N-diethylethenamine.
What is the SMILES notation for 1-[(9R)-5-bromo-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N,N-diethylethenamine?
The canonical SMILES for 1-[(9R)-5-bromo-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N,N-diethylethenamine is C=C([C@@H]1C=C2c3cccc4[nH]c(Br)c(c34)CC2N(C)C1)N(CC)CC.
What is the InChIKey of 1-[(9R)-5-bromo-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N,N-diethylethenamine?
The InChIKey is DDPKGWQHQDSKOY-MJTSIZKDSA-N. The full InChI is InChI=1S/C21H26BrN3/c1-5-25(6-2)13(3)14-10-16-15-8-7-9-18-20(15)17(21(22)23-18)11-19(16)24(4)12-14/h7-10,14,19,23H,3,5-6,11-12H2,1-2,4H3/t14-,19?/m1/s1.
What are the key properties of 1-[(9R)-5-bromo-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N,N-diethylethenamine?
1-[(9R)-5-bromo-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N,N-diethylethenamine has a molecular weight of 400.36 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9R)-5-bromo-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N,N-diethylethenamine is sourced from PubChem (CID 167513632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).