5-benzyl-8-chloro-1-ethyl-3,4-dihydro-1H-pyrano[4,3-b]indole

C20H20ClNO — CID 102529880

IUPAC5-benzyl-8-chloro-1-ethyl-3,4-dihydro-1H-pyrano[4,3-b]indole
SMILESCCC1OCCc2c1c1cc(Cl)ccc1n2Cc1ccccc1
InChIInChI=1S/C20H20ClNO/c1-2-19-20-16-12-15(21)8-9-17(16)22(18(20)10-11-23-19)13-14-6-4-3-5-7-14/h3-9,12,19H,2,10-11,13H2,1H3
InChIKeyVLNZLGHNWRWSGQ-UHFFFAOYSA-N
MW325.84 g/mol
LogP5.37
Rot. Bonds3

About 5-benzyl-8-chloro-1-ethyl-3,4-dihydro-1H-pyrano[4,3-b]indole

5-benzyl-8-chloro-1-ethyl-3,4-dihydro-1H-pyrano[4,3-b]indole (PubChem CID 102529880) has the molecular formula C20H20ClNO and a molecular weight of 325.84 g/mol. Its IUPAC name is 5-benzyl-8-chloro-1-ethyl-3,4-dihydro-1H-pyrano[4,3-b]indole.

Molecular Properties

Compound Name5-benzyl-8-chloro-1-ethyl-3,4-dihydro-1H-pyrano[4,3-b]indole
PubChem CID102529880
Molecular FormulaC20H20ClNO
Molecular Weight325.84 g/mol
Exact Mass325.12
IUPAC Name5-benzyl-8-chloro-1-ethyl-3,4-dihydro-1H-pyrano[4,3-b]indole
SMILESCCC1OCCc2c1c1cc(Cl)ccc1n2Cc1ccccc1
InChIInChI=1S/C20H20ClNO/c1-2-19-20-16-12-15(21)8-9-17(16)22(18(20)10-11-23-19)13-14-6-4-3-5-7-14/h3-9,12,19H,2,10-11,13H2,1H3
InChIKeyVLNZLGHNWRWSGQ-UHFFFAOYSA-N
XLogP5.37
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.84
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-8-chloro-1-ethyl-3,4-dihydro-1H-pyrano[4,3-b]indole?
The IUPAC name of 5-benzyl-8-chloro-1-ethyl-3,4-dihydro-1H-pyrano[4,3-b]indole (CID 102529880) is 5-benzyl-8-chloro-1-ethyl-3,4-dihydro-1H-pyrano[4,3-b]indole.
What is the SMILES notation for 5-benzyl-8-chloro-1-ethyl-3,4-dihydro-1H-pyrano[4,3-b]indole?
The canonical SMILES for 5-benzyl-8-chloro-1-ethyl-3,4-dihydro-1H-pyrano[4,3-b]indole is CCC1OCCc2c1c1cc(Cl)ccc1n2Cc1ccccc1.
What is the InChIKey of 5-benzyl-8-chloro-1-ethyl-3,4-dihydro-1H-pyrano[4,3-b]indole?
The InChIKey is VLNZLGHNWRWSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO/c1-2-19-20-16-12-15(21)8-9-17(16)22(18(20)10-11-23-19)13-14-6-4-3-5-7-14/h3-9,12,19H,2,10-11,13H2,1H3.
What are the key properties of 5-benzyl-8-chloro-1-ethyl-3,4-dihydro-1H-pyrano[4,3-b]indole?
5-benzyl-8-chloro-1-ethyl-3,4-dihydro-1H-pyrano[4,3-b]indole has a molecular weight of 325.84 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-8-chloro-1-ethyl-3,4-dihydro-1H-pyrano[4,3-b]indole is sourced from PubChem (CID 102529880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).