2-(1-cyclobutylidenehexyl)-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C26H31N3 — CID 145281632

IUPAC2-(1-cyclobutylidenehexyl)-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCCCCC(=C1CCC1)N1CCc2c([nH]c3ccccc23)C1c1ccncc1
InChIInChI=1S/C26H31N3/c1-2-3-4-12-24(19-8-7-9-19)29-18-15-22-21-10-5-6-11-23(21)28-25(22)26(29)20-13-16-27-17-14-20/h5-6,10-11,13-14,16-17,26,28H,2-4,7-9,12,15,18H2,1H3
InChIKeyPPBCSBFCVBXVSS-UHFFFAOYSA-N
MW385.56 g/mol
LogP6.53
Rot. Bonds6

About 2-(1-cyclobutylidenehexyl)-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole

2-(1-cyclobutylidenehexyl)-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 145281632) has the molecular formula C26H31N3 and a molecular weight of 385.56 g/mol. Its IUPAC name is 2-(1-cyclobutylidenehexyl)-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name2-(1-cyclobutylidenehexyl)-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID145281632
Molecular FormulaC26H31N3
Molecular Weight385.56 g/mol
Exact Mass385.25
IUPAC Name2-(1-cyclobutylidenehexyl)-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCCCCC(=C1CCC1)N1CCc2c([nH]c3ccccc23)C1c1ccncc1
InChIInChI=1S/C26H31N3/c1-2-3-4-12-24(19-8-7-9-19)29-18-15-22-21-10-5-6-11-23(21)28-25(22)26(29)20-13-16-27-17-14-20/h5-6,10-11,13-14,16-17,26,28H,2-4,7-9,12,15,18H2,1H3
InChIKeyPPBCSBFCVBXVSS-UHFFFAOYSA-N
XLogP6.53
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.56
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2-hexanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate
CID 126738731
1-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730348
1-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730443
[(1S)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-4-ylmethanone
CID 92730434
1-(4-methoxyphenyl)-2-tetradecyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 167142756
2-cyclobutylidene-N-methyl-2-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine
CID 142446304
[(1R)-1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-4-ylmethanone
CID 92730529
1-(4-bromophenyl)-2-but-1-en-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 164561394
2-ethyl-1-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]hexan-1-one
CID 59684289
(1S)-1-(4-methylphenyl)-N-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92706530
1-[(1R)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-hydroxy-2-methylpropan-1-one
CID 42394750
2-(4-methylpiperazin-1-yl)-1-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone;dihydrochloride
CID 21156229

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclobutylidenehexyl)-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 2-(1-cyclobutylidenehexyl)-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 145281632) is 2-(1-cyclobutylidenehexyl)-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 2-(1-cyclobutylidenehexyl)-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 2-(1-cyclobutylidenehexyl)-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole is CCCCCC(=C1CCC1)N1CCc2c([nH]c3ccccc23)C1c1ccncc1.
What is the InChIKey of 2-(1-cyclobutylidenehexyl)-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is PPBCSBFCVBXVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3/c1-2-3-4-12-24(19-8-7-9-19)29-18-15-22-21-10-5-6-11-23(21)28-25(22)26(29)20-13-16-27-17-14-20/h5-6,10-11,13-14,16-17,26,28H,2-4,7-9,12,15,18H2,1H3.
What are the key properties of 2-(1-cyclobutylidenehexyl)-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
2-(1-cyclobutylidenehexyl)-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 385.56 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclobutylidenehexyl)-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 145281632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).