N-[(6aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-(hydroxymethyl)butanamide

C21H24F3N3O2 — CID 129212300

IUPACN-[(6aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-(hydroxymethyl)butanamide
SMILESCCC(CO)C(=O)NC1C=C2c3cccc4[nH]c(C(F)(F)F)c(c34)C[C@H]2N(C)C1
InChIInChI=1S/C21H24F3N3O2/c1-3-11(10-28)20(29)25-12-7-14-13-5-4-6-16-18(13)15(8-17(14)27(2)9-12)19(26-16)21(22,23)24/h4-7,11-12,17,26,28H,3,8-10H2,1-2H3,(H,25,29)/t11?,12?,17-/m1/s1
InChIKeyBQGBUPMIPSCYLM-VCMHEYGDSA-N
MW407.44 g/mol
LogP2.94
Rot. Bonds4

About N-[(6aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-(hydroxymethyl)butanamide

N-[(6aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-(hydroxymethyl)butanamide (PubChem CID 129212300) has the molecular formula C21H24F3N3O2 and a molecular weight of 407.44 g/mol. Its IUPAC name is N-[(6aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-(hydroxymethyl)butanamide.

Molecular Properties

Compound NameN-[(6aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-(hydroxymethyl)butanamide
PubChem CID129212300
Molecular FormulaC21H24F3N3O2
Molecular Weight407.44 g/mol
Exact Mass407.18
IUPAC NameN-[(6aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-(hydroxymethyl)butanamide
SMILESCCC(CO)C(=O)NC1C=C2c3cccc4[nH]c(C(F)(F)F)c(c34)C[C@H]2N(C)C1
InChIInChI=1S/C21H24F3N3O2/c1-3-11(10-28)20(29)25-12-7-14-13-5-4-6-16-18(13)15(8-17(14)27(2)9-12)19(26-16)21(22,23)24/h4-7,11-12,17,26,28H,3,8-10H2,1-2H3,(H,25,29)/t11?,12?,17-/m1/s1
InChIKeyBQGBUPMIPSCYLM-VCMHEYGDSA-N
XLogP2.94
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[(6aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-(hydroxymethyl)butanamide with MolForge

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Related Compounds

N-[(6aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-3-hydroxy-2-methylpropanamide
CID 129212301
N-[(6aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-3,3,3-trifluoro-2-(hydroxymethyl)propanamide
CID 129213359
N-(5-cyclopropyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)-2-(hydroxymethyl)butanamide
CID 122416721
(6aR)-N,7-dimethyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 144653663
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
methyl (6aR,9S)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-5-carboxylate
CID 70395871
(6aR,9R)-5-fluoro-7-methyl-N-pentan-3-yl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 166091912
CID 172577975
CID 172577975
CID 167513644
CID 167513644
1,1-diethyl-3-[(9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]urea
CID 12917881
1-[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-3-ethylurea
CID 118989318
(6aR,9R)-5-bromo-N-cyclopropyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 67943696

Frequently Asked Questions

What is the IUPAC name of N-[(6aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-(hydroxymethyl)butanamide?
The IUPAC name of N-[(6aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-(hydroxymethyl)butanamide (CID 129212300) is N-[(6aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-(hydroxymethyl)butanamide.
What is the SMILES notation for N-[(6aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-(hydroxymethyl)butanamide?
The canonical SMILES for N-[(6aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-(hydroxymethyl)butanamide is CCC(CO)C(=O)NC1C=C2c3cccc4[nH]c(C(F)(F)F)c(c34)C[C@H]2N(C)C1.
What is the InChIKey of N-[(6aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-(hydroxymethyl)butanamide?
The InChIKey is BQGBUPMIPSCYLM-VCMHEYGDSA-N. The full InChI is InChI=1S/C21H24F3N3O2/c1-3-11(10-28)20(29)25-12-7-14-13-5-4-6-16-18(13)15(8-17(14)27(2)9-12)19(26-16)21(22,23)24/h4-7,11-12,17,26,28H,3,8-10H2,1-2H3,(H,25,29)/t11?,12?,17-/m1/s1.
What are the key properties of N-[(6aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-(hydroxymethyl)butanamide?
N-[(6aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-(hydroxymethyl)butanamide has a molecular weight of 407.44 g/mol, XLogP of 2.94, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-(hydroxymethyl)butanamide is sourced from PubChem (CID 129212300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).