N-(1-hydroxybutan-2-yl)-4,7-dimethyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide

C22H28F3N3O2 — CID 76683662

IUPACN-(1-hydroxybutan-2-yl)-4,7-dimethyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILESCCC(CO)NC(=O)C1CC2c3cccc4c3c(c(C(F)(F)F)n4C)CC2N(C)C1
InChIInChI=1S/C22H28F3N3O2/c1-4-13(11-29)26-21(30)12-8-15-14-6-5-7-17-19(14)16(9-18(15)27(2)10-12)20(28(17)3)22(23,24)25/h5-7,12-13,15,18,29H,4,8-11H2,1-3H3,(H,26,30)
InChIKeyYNHFXJUQRDHVLN-UHFFFAOYSA-N
MW423.48 g/mol
LogP3.04
Rot. Bonds4

About N-(1-hydroxybutan-2-yl)-4,7-dimethyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide

N-(1-hydroxybutan-2-yl)-4,7-dimethyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 76683662) has the molecular formula C22H28F3N3O2 and a molecular weight of 423.48 g/mol. Its IUPAC name is N-(1-hydroxybutan-2-yl)-4,7-dimethyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

Compound NameN-(1-hydroxybutan-2-yl)-4,7-dimethyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
PubChem CID76683662
Molecular FormulaC22H28F3N3O2
Molecular Weight423.48 g/mol
Exact Mass423.21
IUPAC NameN-(1-hydroxybutan-2-yl)-4,7-dimethyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILESCCC(CO)NC(=O)C1CC2c3cccc4c3c(c(C(F)(F)F)n4C)CC2N(C)C1
InChIInChI=1S/C22H28F3N3O2/c1-4-13(11-29)26-21(30)12-8-15-14-6-5-7-17-19(14)16(9-18(15)27(2)10-12)20(28(17)3)22(23,24)25/h5-7,12-13,15,18,29H,4,8-11H2,1-3H3,(H,26,30)
InChIKeyYNHFXJUQRDHVLN-UHFFFAOYSA-N
XLogP3.04
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze N-(1-hydroxybutan-2-yl)-4,7-dimethyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide with MolForge

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Related Compounds

(6aR,9R)-5-cyclopropyl-N-[(2S)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 138518466
(6aR,9R)-4-(fluoromethyl)-N-[(2S)-1-hydroxybutan-2-yl]-5,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 90251370
(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 90247734
(6aR)-N-(1-hydroxypropan-2-yl)-5,7-dimethyl-4-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 144653632
5-bromo-N-(1-hydroxypropan-2-yl)-7-methyl-4-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 123571382
N,7-dimethyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 144653655
N-(3,3-difluoro-1-hydroxybutan-2-yl)-6-methyl-11-thia-6-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxamide
CID 138506849
(6aR,9R,10aR)-N-[(2S)-1-hydroxypropan-2-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 12940522
(6aR,9R,10aR)-4-tert-butyl-N-[1-(1H-imidazol-2-yl)propyl]-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 70358545
4-ethyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylic acid
CID 12818190
1-[(6aR,9R,10aR)-5-cyclopropyl-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;1-[(9R)-5-cyclopropyl-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]-3-(hydroxymethyl)pentan-1-one;methane
CID 160964522
(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 90247733

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxybutan-2-yl)-4,7-dimethyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?
The IUPAC name of N-(1-hydroxybutan-2-yl)-4,7-dimethyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide (CID 76683662) is N-(1-hydroxybutan-2-yl)-4,7-dimethyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide.
What is the SMILES notation for N-(1-hydroxybutan-2-yl)-4,7-dimethyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?
The canonical SMILES for N-(1-hydroxybutan-2-yl)-4,7-dimethyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide is CCC(CO)NC(=O)C1CC2c3cccc4c3c(c(C(F)(F)F)n4C)CC2N(C)C1.
What is the InChIKey of N-(1-hydroxybutan-2-yl)-4,7-dimethyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?
The InChIKey is YNHFXJUQRDHVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3O2/c1-4-13(11-29)26-21(30)12-8-15-14-6-5-7-17-19(14)16(9-18(15)27(2)10-12)20(28(17)3)22(23,24)25/h5-7,12-13,15,18,29H,4,8-11H2,1-3H3,(H,26,30).
What are the key properties of N-(1-hydroxybutan-2-yl)-4,7-dimethyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?
N-(1-hydroxybutan-2-yl)-4,7-dimethyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 423.48 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxybutan-2-yl)-4,7-dimethyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 76683662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).