1,7-dimethyl-9-prop-2-ynylpyrido[3,4-b]indole

C16H14N2 — CID 158761716

IUPAC1,7-dimethyl-9-prop-2-ynylpyrido[3,4-b]indole
SMILESC#CCn1c2cc(C)ccc2c2ccnc(C)c21
InChIInChI=1S/C16H14N2/c1-4-9-18-15-10-11(2)5-6-13(15)14-7-8-17-12(3)16(14)18/h1,5-8,10H,9H2,2-3H3
InChIKeyIOTJBDKPOUBKSC-UHFFFAOYSA-N
MW234.30 g/mol
LogP3.44
Rot. Bonds1

About 1,7-dimethyl-9-prop-2-ynylpyrido[3,4-b]indole

1,7-dimethyl-9-prop-2-ynylpyrido[3,4-b]indole (PubChem CID 158761716) has the molecular formula C16H14N2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1,7-dimethyl-9-prop-2-ynylpyrido[3,4-b]indole.

Molecular Properties

Compound Name1,7-dimethyl-9-prop-2-ynylpyrido[3,4-b]indole
PubChem CID158761716
Molecular FormulaC16H14N2
Molecular Weight234.30 g/mol
Exact Mass234.12
IUPAC Name1,7-dimethyl-9-prop-2-ynylpyrido[3,4-b]indole
SMILESC#CCn1c2cc(C)ccc2c2ccnc(C)c21
InChIInChI=1S/C16H14N2/c1-4-9-18-15-10-11(2)5-6-13(15)14-7-8-17-12(3)16(14)18/h1,5-8,10H,9H2,2-3H3
InChIKeyIOTJBDKPOUBKSC-UHFFFAOYSA-N
XLogP3.44
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,7,9-trimethylpyrido[3,4-b]indole
CID 163765434
3-methyl-5,11-bis(prop-2-ynyl)indolo[3,2-b]carbazole
CID 155760494
7-methoxy-9-[6-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole
CID 71539519
1-methyl-9-(2-methylpropyl)-7-propoxypyrido[3,4-b]indole
CID 174692648
7-hexoxy-9-[6-(7-hexoxy-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole
CID 71539520
2-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)acetamide
CID 155541088
4-[7-(deuteriomethoxy)-1-methylpyrido[3,4-b]indol-9-yl]butanenitrile
CID 155682962
1-methyl-9-[8-(1-methylpyrido[3,4-b]indol-9-yl)octyl]pyrido[3,4-b]indole
CID 71539374
5-methyl-1-prop-2-ynylindazole
CID 58763635
4-[2-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)ethyl]morpholine
CID 90463069
4-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)-2,2-dimethylbutanamide
CID 155682956
1-methyl-7-phenylmethoxy-9-(3-phenylpropyl)pyrido[3,4-b]indole
CID 46703779

Frequently Asked Questions

What is the IUPAC name of 1,7-dimethyl-9-prop-2-ynylpyrido[3,4-b]indole?
The IUPAC name of 1,7-dimethyl-9-prop-2-ynylpyrido[3,4-b]indole (CID 158761716) is 1,7-dimethyl-9-prop-2-ynylpyrido[3,4-b]indole.
What is the SMILES notation for 1,7-dimethyl-9-prop-2-ynylpyrido[3,4-b]indole?
The canonical SMILES for 1,7-dimethyl-9-prop-2-ynylpyrido[3,4-b]indole is C#CCn1c2cc(C)ccc2c2ccnc(C)c21.
What is the InChIKey of 1,7-dimethyl-9-prop-2-ynylpyrido[3,4-b]indole?
The InChIKey is IOTJBDKPOUBKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2/c1-4-9-18-15-10-11(2)5-6-13(15)14-7-8-17-12(3)16(14)18/h1,5-8,10H,9H2,2-3H3.
What are the key properties of 1,7-dimethyl-9-prop-2-ynylpyrido[3,4-b]indole?
1,7-dimethyl-9-prop-2-ynylpyrido[3,4-b]indole has a molecular weight of 234.30 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethyl-9-prop-2-ynylpyrido[3,4-b]indole is sourced from PubChem (CID 158761716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).