ethyl 2-(3,3-dichloro-1-propyl-4,9-dihydropyrano[3,4-b]indol-1-yl)acetate

C18H21Cl2NO3 — CID 69425875

IUPACethyl 2-(3,3-dichloro-1-propyl-4,9-dihydropyrano[3,4-b]indol-1-yl)acetate
SMILESCCCC1(CC(=O)OCC)OC(Cl)(Cl)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C18H21Cl2NO3/c1-3-9-17(11-15(22)23-4-2)16-13(10-18(19,20)24-17)12-7-5-6-8-14(12)21-16/h5-8,21H,3-4,9-11H2,1-2H3
InChIKeyHGWAJHYSJRJVTO-UHFFFAOYSA-N
MW370.28 g/mol
LogP4.82
Rot. Bonds5

About ethyl 2-(3,3-dichloro-1-propyl-4,9-dihydropyrano[3,4-b]indol-1-yl)acetate

ethyl 2-(3,3-dichloro-1-propyl-4,9-dihydropyrano[3,4-b]indol-1-yl)acetate (PubChem CID 69425875) has the molecular formula C18H21Cl2NO3 and a molecular weight of 370.28 g/mol. Its IUPAC name is ethyl 2-(3,3-dichloro-1-propyl-4,9-dihydropyrano[3,4-b]indol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3,3-dichloro-1-propyl-4,9-dihydropyrano[3,4-b]indol-1-yl)acetate
PubChem CID69425875
Molecular FormulaC18H21Cl2NO3
Molecular Weight370.28 g/mol
Exact Mass369.09
IUPAC Nameethyl 2-(3,3-dichloro-1-propyl-4,9-dihydropyrano[3,4-b]indol-1-yl)acetate
SMILESCCCC1(CC(=O)OCC)OC(Cl)(Cl)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C18H21Cl2NO3/c1-3-9-17(11-15(22)23-4-2)16-13(10-18(19,20)24-17)12-7-5-6-8-14(12)21-16/h5-8,21H,3-4,9-11H2,1-2H3
InChIKeyHGWAJHYSJRJVTO-UHFFFAOYSA-N
XLogP4.82
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,3-dichloro-1-propyl-4,9-dihydropyrano[3,4-b]indol-1-yl)acetate?
The IUPAC name of ethyl 2-(3,3-dichloro-1-propyl-4,9-dihydropyrano[3,4-b]indol-1-yl)acetate (CID 69425875) is ethyl 2-(3,3-dichloro-1-propyl-4,9-dihydropyrano[3,4-b]indol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(3,3-dichloro-1-propyl-4,9-dihydropyrano[3,4-b]indol-1-yl)acetate?
The canonical SMILES for ethyl 2-(3,3-dichloro-1-propyl-4,9-dihydropyrano[3,4-b]indol-1-yl)acetate is CCCC1(CC(=O)OCC)OC(Cl)(Cl)Cc2c1[nH]c1ccccc21.
What is the InChIKey of ethyl 2-(3,3-dichloro-1-propyl-4,9-dihydropyrano[3,4-b]indol-1-yl)acetate?
The InChIKey is HGWAJHYSJRJVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2NO3/c1-3-9-17(11-15(22)23-4-2)16-13(10-18(19,20)24-17)12-7-5-6-8-14(12)21-16/h5-8,21H,3-4,9-11H2,1-2H3.
What are the key properties of ethyl 2-(3,3-dichloro-1-propyl-4,9-dihydropyrano[3,4-b]indol-1-yl)acetate?
ethyl 2-(3,3-dichloro-1-propyl-4,9-dihydropyrano[3,4-b]indol-1-yl)acetate has a molecular weight of 370.28 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,3-dichloro-1-propyl-4,9-dihydropyrano[3,4-b]indol-1-yl)acetate is sourced from PubChem (CID 69425875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).