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

C21H26ClN3 — CID 166138308

IUPAC1-[(6aS)-5-chloro-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N,N-diethylethenamine
SMILESC=C(C1C=C2c3cccc4[nH]c(Cl)c(c34)C[C@@H]2N(C)C1)N(CC)CC
InChIInChI=1S/C21H26ClN3/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-/m0/s1
InChIKeyBRZGBVXBUOPPNW-PKDNWHCCSA-N
MW355.91 g/mol
LogP4.55
Rot. Bonds4

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

1-[(6aS)-5-chloro-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N,N-diethylethenamine (PubChem CID 166138308) has the molecular formula C21H26ClN3 and a molecular weight of 355.91 g/mol. Its IUPAC name is 1-[(6aS)-5-chloro-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N,N-diethylethenamine.

Molecular Properties

Compound Name1-[(6aS)-5-chloro-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N,N-diethylethenamine
PubChem CID166138308
Molecular FormulaC21H26ClN3
Molecular Weight355.91 g/mol
Exact Mass355.18
IUPAC Name1-[(6aS)-5-chloro-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N,N-diethylethenamine
SMILESC=C(C1C=C2c3cccc4[nH]c(Cl)c(c34)C[C@@H]2N(C)C1)N(CC)CC
InChIInChI=1S/C21H26ClN3/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-/m0/s1
InChIKeyBRZGBVXBUOPPNW-PKDNWHCCSA-N
XLogP4.55
TPSA22.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.91
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(6aS)-5-chloro-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-[(9R)-5-bromo-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N,N-diethylethenamine
CID 167513632
CID 167513644
CID 167513644
N-[(6aR,9S)-5-chloro-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2,2-dimethylpropanamide
CID 70406383
N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 3981
(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
(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;ethene;propane-1,3-diol
CID 174860696
CID 174960263
CID 174960263
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
potassium;sodium;(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;hydride;hydrate
CID 174919313
(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;methyl 2-methylprop-2-enoate
CID 174928329

Frequently Asked Questions

What is the IUPAC name of 1-[(6aS)-5-chloro-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N,N-diethylethenamine?
The IUPAC name of 1-[(6aS)-5-chloro-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N,N-diethylethenamine (CID 166138308) is 1-[(6aS)-5-chloro-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-[(6aS)-5-chloro-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N,N-diethylethenamine?
The canonical SMILES for 1-[(6aS)-5-chloro-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N,N-diethylethenamine is C=C(C1C=C2c3cccc4[nH]c(Cl)c(c34)C[C@@H]2N(C)C1)N(CC)CC.
What is the InChIKey of 1-[(6aS)-5-chloro-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N,N-diethylethenamine?
The InChIKey is BRZGBVXBUOPPNW-PKDNWHCCSA-N. The full InChI is InChI=1S/C21H26ClN3/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-/m0/s1.
What are the key properties of 1-[(6aS)-5-chloro-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N,N-diethylethenamine?
1-[(6aS)-5-chloro-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N,N-diethylethenamine has a molecular weight of 355.91 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6aS)-5-chloro-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N,N-diethylethenamine is sourced from PubChem (CID 166138308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).