1-(2-propan-2-yl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)pent-4-en-1-one

C19H24N2O — CID 162720622

IUPAC1-(2-propan-2-yl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)pent-4-en-1-one
SMILESC=CCCC(=O)n1c2c(c3ccccc31)CCN(C(C)C)C2
InChIInChI=1S/C19H24N2O/c1-4-5-10-19(22)21-17-9-7-6-8-15(17)16-11-12-20(14(2)3)13-18(16)21/h4,6-9,14H,1,5,10-13H2,2-3H3
InChIKeyDBZSHMQRWMZMSS-UHFFFAOYSA-N
MW296.41 g/mol
LogP4.01
Rot. Bonds4

About 1-(2-propan-2-yl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)pent-4-en-1-one

1-(2-propan-2-yl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)pent-4-en-1-one (PubChem CID 162720622) has the molecular formula C19H24N2O and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-(2-propan-2-yl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)pent-4-en-1-one.

Molecular Properties

Compound Name1-(2-propan-2-yl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)pent-4-en-1-one
PubChem CID162720622
Molecular FormulaC19H24N2O
Molecular Weight296.41 g/mol
Exact Mass296.19
IUPAC Name1-(2-propan-2-yl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)pent-4-en-1-one
SMILESC=CCCC(=O)n1c2c(c3ccccc31)CCN(C(C)C)C2
InChIInChI=1S/C19H24N2O/c1-4-5-10-19(22)21-17-9-7-6-8-15(17)16-11-12-20(14(2)3)13-18(16)21/h4,6-9,14H,1,5,10-13H2,2-3H3
InChIKeyDBZSHMQRWMZMSS-UHFFFAOYSA-N
XLogP4.01
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-yl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)pent-4-en-1-one?
The IUPAC name of 1-(2-propan-2-yl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)pent-4-en-1-one (CID 162720622) is 1-(2-propan-2-yl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)pent-4-en-1-one.
What is the SMILES notation for 1-(2-propan-2-yl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)pent-4-en-1-one?
The canonical SMILES for 1-(2-propan-2-yl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)pent-4-en-1-one is C=CCCC(=O)n1c2c(c3ccccc31)CCN(C(C)C)C2.
What is the InChIKey of 1-(2-propan-2-yl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)pent-4-en-1-one?
The InChIKey is DBZSHMQRWMZMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O/c1-4-5-10-19(22)21-17-9-7-6-8-15(17)16-11-12-20(14(2)3)13-18(16)21/h4,6-9,14H,1,5,10-13H2,2-3H3.
What are the key properties of 1-(2-propan-2-yl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)pent-4-en-1-one?
1-(2-propan-2-yl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)pent-4-en-1-one has a molecular weight of 296.41 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-yl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)pent-4-en-1-one is sourced from PubChem (CID 162720622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).