N-[1-(2H-pyrano[3,2-e]indol-3-yl)prop-2-enyl]pentan-1-amine

C19H24N2O — CID 87941451

IUPACN-[1-(2H-pyrano[3,2-e]indol-3-yl)prop-2-enyl]pentan-1-amine
SMILESC=CC(NCCCCC)N1CC=c2c1ccc1c2=CC=CO1
InChIInChI=1S/C19H24N2O/c1-3-5-6-12-20-19(4-2)21-13-11-15-16-8-7-14-22-18(16)10-9-17(15)21/h4,7-11,14,19-20H,2-3,5-6,12-13H2,1H3
InChIKeyKAQQXSCUBNQTAL-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.27
Rot. Bonds7

About N-[1-(2H-pyrano[3,2-e]indol-3-yl)prop-2-enyl]pentan-1-amine

N-[1-(2H-pyrano[3,2-e]indol-3-yl)prop-2-enyl]pentan-1-amine (PubChem CID 87941451) has the molecular formula C19H24N2O and a molecular weight of 296.41 g/mol. Its IUPAC name is N-[1-(2H-pyrano[3,2-e]indol-3-yl)prop-2-enyl]pentan-1-amine.

Molecular Properties

Compound NameN-[1-(2H-pyrano[3,2-e]indol-3-yl)prop-2-enyl]pentan-1-amine
PubChem CID87941451
Molecular FormulaC19H24N2O
Molecular Weight296.41 g/mol
Exact Mass296.19
IUPAC NameN-[1-(2H-pyrano[3,2-e]indol-3-yl)prop-2-enyl]pentan-1-amine
SMILESC=CC(NCCCCC)N1CC=c2c1ccc1c2=CC=CO1
InChIInChI=1S/C19H24N2O/c1-3-5-6-12-20-19(4-2)21-13-11-15-16-8-7-14-22-18(16)10-9-17(15)21/h4,7-11,14,19-20H,2-3,5-6,12-13H2,1H3
InChIKeyKAQQXSCUBNQTAL-UHFFFAOYSA-N
XLogP2.27
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2H-pyrano[3,2-e]indol-3-yl)prop-2-enyl]pentan-1-amine?
The IUPAC name of N-[1-(2H-pyrano[3,2-e]indol-3-yl)prop-2-enyl]pentan-1-amine (CID 87941451) is N-[1-(2H-pyrano[3,2-e]indol-3-yl)prop-2-enyl]pentan-1-amine.
What is the SMILES notation for N-[1-(2H-pyrano[3,2-e]indol-3-yl)prop-2-enyl]pentan-1-amine?
The canonical SMILES for N-[1-(2H-pyrano[3,2-e]indol-3-yl)prop-2-enyl]pentan-1-amine is C=CC(NCCCCC)N1CC=c2c1ccc1c2=CC=CO1.
What is the InChIKey of N-[1-(2H-pyrano[3,2-e]indol-3-yl)prop-2-enyl]pentan-1-amine?
The InChIKey is KAQQXSCUBNQTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O/c1-3-5-6-12-20-19(4-2)21-13-11-15-16-8-7-14-22-18(16)10-9-17(15)21/h4,7-11,14,19-20H,2-3,5-6,12-13H2,1H3.
What are the key properties of N-[1-(2H-pyrano[3,2-e]indol-3-yl)prop-2-enyl]pentan-1-amine?
N-[1-(2H-pyrano[3,2-e]indol-3-yl)prop-2-enyl]pentan-1-amine has a molecular weight of 296.41 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2H-pyrano[3,2-e]indol-3-yl)prop-2-enyl]pentan-1-amine is sourced from PubChem (CID 87941451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).