8-nitro-2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole

C19H23N3O3 — CID 59315949

IUPAC8-nitro-2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESC=CCn1c2c(c3cc([N+](=O)[O-])ccc31)CN(C1CCOCC1)CC2
InChIInChI=1S/C19H23N3O3/c1-2-8-21-18-4-3-15(22(23)24)12-16(18)17-13-20(9-5-19(17)21)14-6-10-25-11-7-14/h2-4,12,14H,1,5-11,13H2
InChIKeyGXKHHVFQEOSXCV-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.27
Rot. Bonds4

About 8-nitro-2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole

8-nitro-2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 59315949) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 8-nitro-2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name8-nitro-2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID59315949
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name8-nitro-2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESC=CCn1c2c(c3cc([N+](=O)[O-])ccc31)CN(C1CCOCC1)CC2
InChIInChI=1S/C19H23N3O3/c1-2-8-21-18-4-3-15(22(23)24)12-16(18)17-13-20(9-5-19(17)21)14-6-10-25-11-7-14/h2-4,12,14H,1,5-11,13H2
InChIKeyGXKHHVFQEOSXCV-UHFFFAOYSA-N
XLogP3.27
TPSA60.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-nitro-2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 8-nitro-2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 59315949) is 8-nitro-2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 8-nitro-2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 8-nitro-2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole is C=CCn1c2c(c3cc([N+](=O)[O-])ccc31)CN(C1CCOCC1)CC2.
What is the InChIKey of 8-nitro-2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is GXKHHVFQEOSXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-2-8-21-18-4-3-15(22(23)24)12-16(18)17-13-20(9-5-19(17)21)14-6-10-25-11-7-14/h2-4,12,14H,1,5-11,13H2.
What are the key properties of 8-nitro-2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
8-nitro-2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 341.41 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 59315949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).