1-(2-tert-butyl-1,1,4-trimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-3-yl)-2,2-dimethylpropan-1-one

C23H34N2O — CID 59876267

IUPAC1-(2-tert-butyl-1,1,4-trimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-3-yl)-2,2-dimethylpropan-1-one
SMILESCC1c2c([nH]c3ccccc23)C(C)(C)N(C(C)(C)C)C1C(=O)C(C)(C)C
InChIInChI=1S/C23H34N2O/c1-14-17-15-12-10-11-13-16(15)24-19(17)23(8,9)25(22(5,6)7)18(14)20(26)21(2,3)4/h10-14,18,24H,1-9H3
InChIKeyNVVUUYSLTCHUND-UHFFFAOYSA-N
MW354.54 g/mol
LogP5.60
Rot. Bonds1

About 1-(2-tert-butyl-1,1,4-trimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-3-yl)-2,2-dimethylpropan-1-one

1-(2-tert-butyl-1,1,4-trimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-3-yl)-2,2-dimethylpropan-1-one (PubChem CID 59876267) has the molecular formula C23H34N2O and a molecular weight of 354.54 g/mol. Its IUPAC name is 1-(2-tert-butyl-1,1,4-trimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-3-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(2-tert-butyl-1,1,4-trimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-3-yl)-2,2-dimethylpropan-1-one
PubChem CID59876267
Molecular FormulaC23H34N2O
Molecular Weight354.54 g/mol
Exact Mass354.27
IUPAC Name1-(2-tert-butyl-1,1,4-trimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-3-yl)-2,2-dimethylpropan-1-one
SMILESCC1c2c([nH]c3ccccc23)C(C)(C)N(C(C)(C)C)C1C(=O)C(C)(C)C
InChIInChI=1S/C23H34N2O/c1-14-17-15-12-10-11-13-16(15)24-19(17)23(8,9)25(22(5,6)7)18(14)20(26)21(2,3)4/h10-14,18,24H,1-9H3
InChIKeyNVVUUYSLTCHUND-UHFFFAOYSA-N
XLogP5.60
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.54
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(2-tert-butyl-1,1,4-trimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-3-yl)-2,2-dimethylpropan-1-one with MolForge

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Related Compounds

tert-butyl (3S,4R)-4-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate
CID 102369933
tert-butyl (3S,4S)-4-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate
CID 102369935
(3R,4R)-4-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid
CID 838888
1-methyl-2,3,4,9-tetrahydro-1H-carbazole-4-carboxamide
CID 140998419
3,3-dimethyl-1,4-dihydrofuro[3,4-b]quinolin-9-one
CID 12593744
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate
CID 10527930
9H-carbazole;carbonic acid
CID 67577328
1-(1-ethyl-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)ethanone
CID 73294070
3-(2,2-dimethylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4771184
2,2-dimethyl-1-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one
CID 110197708
methyl (2S,7S)-7-ethyl-8-oxo-3,10-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),11,13,15-tetraene-3-carboxylate
CID 25139705
tert-butyl (2S)-2-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-4-yl)pyrrolidine-1-carboxylate
CID 10641942

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-1,1,4-trimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-3-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(2-tert-butyl-1,1,4-trimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-3-yl)-2,2-dimethylpropan-1-one (CID 59876267) is 1-(2-tert-butyl-1,1,4-trimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-3-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(2-tert-butyl-1,1,4-trimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-3-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(2-tert-butyl-1,1,4-trimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-3-yl)-2,2-dimethylpropan-1-one is CC1c2c([nH]c3ccccc23)C(C)(C)N(C(C)(C)C)C1C(=O)C(C)(C)C.
What is the InChIKey of 1-(2-tert-butyl-1,1,4-trimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-3-yl)-2,2-dimethylpropan-1-one?
The InChIKey is NVVUUYSLTCHUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O/c1-14-17-15-12-10-11-13-16(15)24-19(17)23(8,9)25(22(5,6)7)18(14)20(26)21(2,3)4/h10-14,18,24H,1-9H3.
What are the key properties of 1-(2-tert-butyl-1,1,4-trimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-3-yl)-2,2-dimethylpropan-1-one?
1-(2-tert-butyl-1,1,4-trimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-3-yl)-2,2-dimethylpropan-1-one has a molecular weight of 354.54 g/mol, XLogP of 5.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-1,1,4-trimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-3-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 59876267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).