2,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole

C13H16N2 — CID 687265

IUPAC2,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESCc1ccc2c3c([nH]c2c1)CCN(C)C3
InChIInChI=1S/C13H16N2/c1-9-3-4-10-11-8-15(2)6-5-12(11)14-13(10)7-9/h3-4,7,14H,5-6,8H2,1-2H3
InChIKeyKMOQRWCHESCPKL-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.46
Rot. Bonds

About 2,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole

2,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole (PubChem CID 687265) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 2,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name2,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
PubChem CID687265
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name2,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESCc1ccc2c3c([nH]c2c1)CCN(C)C3
InChIInChI=1S/C13H16N2/c1-9-3-4-10-11-8-15(2)6-5-12(11)14-13(10)7-9/h3-4,7,14H,5-6,8H2,1-2H3
InChIKeyKMOQRWCHESCPKL-UHFFFAOYSA-N
XLogP2.46
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The IUPAC name of 2,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole (CID 687265) is 2,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole.
What is the SMILES notation for 2,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The canonical SMILES for 2,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole is Cc1ccc2c3c([nH]c2c1)CCN(C)C3.
What is the InChIKey of 2,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The InChIKey is KMOQRWCHESCPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c1-9-3-4-10-11-8-15(2)6-5-12(11)14-13(10)7-9/h3-4,7,14H,5-6,8H2,1-2H3.
What are the key properties of 2,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
2,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole has a molecular weight of 200.28 g/mol, XLogP of 2.46, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole is sourced from PubChem (CID 687265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).