2-pentyl-3,4-dihydropyrido[3,4-b]indole;hydrobromide

C16H21BrN2 — CID 174791038

IUPAC2-pentyl-3,4-dihydropyrido[3,4-b]indole;hydrobromide
SMILESBr.CCCCCN1C=C2N=c3ccccc3=C2CC1
InChIInChI=1S/C16H20N2.BrH/c1-2-3-6-10-18-11-9-14-13-7-4-5-8-15(13)17-16(14)12-18;/h4-5,7-8,12H,2-3,6,9-11H2,1H3;1H
InChIKeyLRLQPRFPAMQWFZ-UHFFFAOYSA-N
MW321.26 g/mol
LogP2.79
Rot. Bonds4

About 2-pentyl-3,4-dihydropyrido[3,4-b]indole;hydrobromide

2-pentyl-3,4-dihydropyrido[3,4-b]indole;hydrobromide (PubChem CID 174791038) has the molecular formula C16H21BrN2 and a molecular weight of 321.26 g/mol. Its IUPAC name is 2-pentyl-3,4-dihydropyrido[3,4-b]indole;hydrobromide.

Molecular Properties

Compound Name2-pentyl-3,4-dihydropyrido[3,4-b]indole;hydrobromide
PubChem CID174791038
Molecular FormulaC16H21BrN2
Molecular Weight321.26 g/mol
Exact Mass320.09
IUPAC Name2-pentyl-3,4-dihydropyrido[3,4-b]indole;hydrobromide
SMILESBr.CCCCCN1C=C2N=c3ccccc3=C2CC1
InChIInChI=1S/C16H20N2.BrH/c1-2-3-6-10-18-11-9-14-13-7-4-5-8-15(13)17-16(14)12-18;/h4-5,7-8,12H,2-3,6,9-11H2,1H3;1H
InChIKeyLRLQPRFPAMQWFZ-UHFFFAOYSA-N
XLogP2.79
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-pentyl-3,4-dihydropyrido[3,4-b]indole;hydrobromide?
The IUPAC name of 2-pentyl-3,4-dihydropyrido[3,4-b]indole;hydrobromide (CID 174791038) is 2-pentyl-3,4-dihydropyrido[3,4-b]indole;hydrobromide.
What is the SMILES notation for 2-pentyl-3,4-dihydropyrido[3,4-b]indole;hydrobromide?
The canonical SMILES for 2-pentyl-3,4-dihydropyrido[3,4-b]indole;hydrobromide is Br.CCCCCN1C=C2N=c3ccccc3=C2CC1.
What is the InChIKey of 2-pentyl-3,4-dihydropyrido[3,4-b]indole;hydrobromide?
The InChIKey is LRLQPRFPAMQWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2.BrH/c1-2-3-6-10-18-11-9-14-13-7-4-5-8-15(13)17-16(14)12-18;/h4-5,7-8,12H,2-3,6,9-11H2,1H3;1H.
What are the key properties of 2-pentyl-3,4-dihydropyrido[3,4-b]indole;hydrobromide?
2-pentyl-3,4-dihydropyrido[3,4-b]indole;hydrobromide has a molecular weight of 321.26 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-3,4-dihydropyrido[3,4-b]indole;hydrobromide is sourced from PubChem (CID 174791038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).