1-(3-methylbut-2-enyl)-9H-pyrido[3,4-b]indole

C16H16N2 — CID 163409626

IUPAC1-(3-methylbut-2-enyl)-9H-pyrido[3,4-b]indole
SMILESCC(C)=CCc1nccc2c1[nH]c1ccccc12
InChIInChI=1S/C16H16N2/c1-11(2)7-8-15-16-13(9-10-17-15)12-5-3-4-6-14(12)18-16/h3-7,9-10,18H,8H2,1-2H3
InChIKeyIHBZBLNIWDCULH-UHFFFAOYSA-N
MW236.32 g/mol
LogP4.22
Rot. Bonds2

About 1-(3-methylbut-2-enyl)-9H-pyrido[3,4-b]indole

1-(3-methylbut-2-enyl)-9H-pyrido[3,4-b]indole (PubChem CID 163409626) has the molecular formula C16H16N2 and a molecular weight of 236.32 g/mol. Its IUPAC name is 1-(3-methylbut-2-enyl)-9H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(3-methylbut-2-enyl)-9H-pyrido[3,4-b]indole
PubChem CID163409626
Molecular FormulaC16H16N2
Molecular Weight236.32 g/mol
Exact Mass236.13
IUPAC Name1-(3-methylbut-2-enyl)-9H-pyrido[3,4-b]indole
SMILESCC(C)=CCc1nccc2c1[nH]c1ccccc12
InChIInChI=1S/C16H16N2/c1-11(2)7-8-15-16-13(9-10-17-15)12-5-3-4-6-14(12)18-16/h3-7,9-10,18H,8H2,1-2H3
InChIKeyIHBZBLNIWDCULH-UHFFFAOYSA-N
XLogP4.22
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-propyl-9H-pyrido[3,4-b]indole
CID 15381905
N-[(Z)-3-(9H-pyrido[3,4-b]indol-1-yl)prop-1-enyl]ethanimine
CID 163547256
1-[(2,3,4,5,6-pentafluorophenyl)methyl]-9H-pyrido[3,4-b]indole
CID 175324734
1-(2-propan-2-yloxyethyl)-9H-pyrido[3,4-b]indole
CID 151654527
(2S)-2-hydroxy-3-(9H-pyrido[3,4-b]indol-1-yl)propanoic acid
CID 163185799
1-(4-methoxyphenyl)-2-(9H-pyrido[3,4-b]indol-1-yl)ethanol
CID 5358763
1-(trideuteriomethyl)-9H-pyrido[3,4-b]indole
CID 46781679
1-[(3-chlorophenyl)methyl]-9H-pyrido[3,4-b]indole
CID 175008340
1-(2-piperidin-1-ylethyl)-9H-pyrido[3,4-b]indole
CID 86173275
3-(hydroxymethyl)-1-(3-methylbut-2-enyl)-9H-carbazol-2-ol
CID 134816367
(2R,3S,4R,6S)-2-methyl-6-[2-(9H-pyrido[3,4-b]indol-1-yl)ethoxy]oxane-3,4-diol
CID 101164488
1-(2,4,10-trioxatricyclo[3.3.1.13,7]decan-3-ylmethyl)-9H-pyrido[3,4-b]indole
CID 10914249

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-2-enyl)-9H-pyrido[3,4-b]indole?
The IUPAC name of 1-(3-methylbut-2-enyl)-9H-pyrido[3,4-b]indole (CID 163409626) is 1-(3-methylbut-2-enyl)-9H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-(3-methylbut-2-enyl)-9H-pyrido[3,4-b]indole?
The canonical SMILES for 1-(3-methylbut-2-enyl)-9H-pyrido[3,4-b]indole is CC(C)=CCc1nccc2c1[nH]c1ccccc12.
What is the InChIKey of 1-(3-methylbut-2-enyl)-9H-pyrido[3,4-b]indole?
The InChIKey is IHBZBLNIWDCULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2/c1-11(2)7-8-15-16-13(9-10-17-15)12-5-3-4-6-14(12)18-16/h3-7,9-10,18H,8H2,1-2H3.
What are the key properties of 1-(3-methylbut-2-enyl)-9H-pyrido[3,4-b]indole?
1-(3-methylbut-2-enyl)-9H-pyrido[3,4-b]indole has a molecular weight of 236.32 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-2-enyl)-9H-pyrido[3,4-b]indole is sourced from PubChem (CID 163409626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).