2-cyclobutylidene-N-methyl-2-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine

C22H31N3 — CID 142446304

IUPAC2-cyclobutylidene-N-methyl-2-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine
SMILESCNCC(=C1CCC1)N1CCc2c([nH]c3ccccc23)C1CC(C)C
InChIInChI=1S/C22H31N3/c1-15(2)13-20-22-18(17-9-4-5-10-19(17)24-22)11-12-25(20)21(14-23-3)16-7-6-8-16/h4-5,9-10,15,20,23-24H,6-8,11-14H2,1-3H3
InChIKeyILJWMHJTGFUZAR-UHFFFAOYSA-N
MW337.51 g/mol
LogP4.77
Rot. Bonds5

About 2-cyclobutylidene-N-methyl-2-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine

2-cyclobutylidene-N-methyl-2-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine (PubChem CID 142446304) has the molecular formula C22H31N3 and a molecular weight of 337.51 g/mol. Its IUPAC name is 2-cyclobutylidene-N-methyl-2-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine.

Molecular Properties

Compound Name2-cyclobutylidene-N-methyl-2-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine
PubChem CID142446304
Molecular FormulaC22H31N3
Molecular Weight337.51 g/mol
Exact Mass337.25
IUPAC Name2-cyclobutylidene-N-methyl-2-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine
SMILESCNCC(=C1CCC1)N1CCc2c([nH]c3ccccc23)C1CC(C)C
InChIInChI=1S/C22H31N3/c1-15(2)13-20-22-18(17-9-4-5-10-19(17)24-22)11-12-25(20)21(14-23-3)16-7-6-8-16/h4-5,9-10,15,20,23-24H,6-8,11-14H2,1-3H3
InChIKeyILJWMHJTGFUZAR-UHFFFAOYSA-N
XLogP4.77
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[2-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]butanamide
CID 145281630
2,2-dimethyl-N-[2-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]propanamide
CID 126738699
(3-methylfuran-2-yl)-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 45170148
1-[4-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]piperidin-1-yl]ethanone
CID 126459931
(4-ethylcyclohexyl)-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 145281617
1-[(1S)-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 25294097
tert-butyl N-cyclohexylcarbamate;1-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 142446377
2-(1-cyclobutylidenehexyl)-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 145281632
[5-[[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]furan-2-yl]methanol
CID 45231861
1-[(1S)-6-bromo-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(cyclopropylamino)ethanone
CID 71558670
methyl 1-(cyanomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 10084434
methyl (1S)-1-(3-methoxy-3-oxopropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 102517695

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutylidene-N-methyl-2-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine?
The IUPAC name of 2-cyclobutylidene-N-methyl-2-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine (CID 142446304) is 2-cyclobutylidene-N-methyl-2-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine.
What is the SMILES notation for 2-cyclobutylidene-N-methyl-2-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine?
The canonical SMILES for 2-cyclobutylidene-N-methyl-2-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine is CNCC(=C1CCC1)N1CCc2c([nH]c3ccccc23)C1CC(C)C.
What is the InChIKey of 2-cyclobutylidene-N-methyl-2-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine?
The InChIKey is ILJWMHJTGFUZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3/c1-15(2)13-20-22-18(17-9-4-5-10-19(17)24-22)11-12-25(20)21(14-23-3)16-7-6-8-16/h4-5,9-10,15,20,23-24H,6-8,11-14H2,1-3H3.
What are the key properties of 2-cyclobutylidene-N-methyl-2-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine?
2-cyclobutylidene-N-methyl-2-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine has a molecular weight of 337.51 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutylidene-N-methyl-2-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine is sourced from PubChem (CID 142446304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).