2-prop-2-enyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium

C14H15N2+ — CID 66560100

IUPAC2-prop-2-enyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium
SMILESC=CC[N+]1=Cc2[nH]c3ccccc3c2CC1
InChIInChI=1S/C14H14N2/c1-2-8-16-9-7-12-11-5-3-4-6-13(11)15-14(12)10-16/h2-6,10H,1,7-9H2/p+1
InChIKeyAACMBKDMDKQLHS-UHFFFAOYSA-O
MW211.29 g/mol
LogP2.34
Rot. Bonds2

About 2-prop-2-enyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium

2-prop-2-enyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium (PubChem CID 66560100) has the molecular formula C14H15N2+ and a molecular weight of 211.29 g/mol. Its IUPAC name is 2-prop-2-enyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium.

Molecular Properties

Compound Name2-prop-2-enyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium
PubChem CID66560100
Molecular FormulaC14H15N2+
Molecular Weight211.29 g/mol
Exact Mass211.12
IUPAC Name2-prop-2-enyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium
SMILESC=CC[N+]1=Cc2[nH]c3ccccc3c2CC1
InChIInChI=1S/C14H14N2/c1-2-8-16-9-7-12-11-5-3-4-6-13(11)15-14(12)10-16/h2-6,10H,1,7-9H2/p+1
InChIKeyAACMBKDMDKQLHS-UHFFFAOYSA-O
XLogP2.34
TPSA18.80 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium?
The IUPAC name of 2-prop-2-enyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium (CID 66560100) is 2-prop-2-enyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium.
What is the SMILES notation for 2-prop-2-enyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium?
The canonical SMILES for 2-prop-2-enyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium is C=CC[N+]1=Cc2[nH]c3ccccc3c2CC1.
What is the InChIKey of 2-prop-2-enyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium?
The InChIKey is AACMBKDMDKQLHS-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H14N2/c1-2-8-16-9-7-12-11-5-3-4-6-13(11)15-14(12)10-16/h2-6,10H,1,7-9H2/p+1.
What are the key properties of 2-prop-2-enyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium?
2-prop-2-enyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium has a molecular weight of 211.29 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium is sourced from PubChem (CID 66560100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).