ethyl 2-[6-chloro-1-(chloromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetate

C16H17Cl2NO3 — CID 11953352

IUPACethyl 2-[6-chloro-1-(chloromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetate
SMILESCCOC(=O)CC1(CCl)OCCc2c1[nH]c1ccc(Cl)cc21
InChIInChI=1S/C16H17Cl2NO3/c1-2-21-14(20)8-16(9-17)15-11(5-6-22-16)12-7-10(18)3-4-13(12)19-15/h3-4,7,19H,2,5-6,8-9H2,1H3
InChIKeyRJYOPSYFXRHNEB-UHFFFAOYSA-N
MW342.22 g/mol
LogP3.78
Rot. Bonds4

About ethyl 2-[6-chloro-1-(chloromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetate

ethyl 2-[6-chloro-1-(chloromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetate (PubChem CID 11953352) has the molecular formula C16H17Cl2NO3 and a molecular weight of 342.22 g/mol. Its IUPAC name is ethyl 2-[6-chloro-1-(chloromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-chloro-1-(chloromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetate
PubChem CID11953352
Molecular FormulaC16H17Cl2NO3
Molecular Weight342.22 g/mol
Exact Mass341.06
IUPAC Nameethyl 2-[6-chloro-1-(chloromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetate
SMILESCCOC(=O)CC1(CCl)OCCc2c1[nH]c1ccc(Cl)cc21
InChIInChI=1S/C16H17Cl2NO3/c1-2-21-14(20)8-16(9-17)15-11(5-6-22-16)12-7-10(18)3-4-13(12)19-15/h3-4,7,19H,2,5-6,8-9H2,1H3
InChIKeyRJYOPSYFXRHNEB-UHFFFAOYSA-N
XLogP3.78
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-[6-chloro-1-(chloromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetate with MolForge

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Related Compounds

ethyl 2-(5-cyano-8-fluoro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate
CID 23401462
ethyl 2-(5-bromo-6-fluoro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate
CID 23401463
(3,5-dichloro-1H-indol-2-yl) ethyl carbonate
CID 22362544
ethyl 2-(5-cyano-7-formyl-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate
CID 86591983
ethyl 2-(3,3-dichloro-1-propyl-4,9-dihydropyrano[3,4-b]indol-1-yl)acetate
CID 69425875
pentyl 2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate
CID 42613324
methyl 2-(6-cyano-1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate
CID 66853758
ethyl (1S)-2-(2-chloroacetyl)-6-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate
CID 42108608
2-(5-chloro-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
CID 10447131
1-carbamoyl-6-chloro-2,3,4,9-tetrahydrocarbazole-1-carboxylic acid
CID 69164334
2-(1-ethyl-5-fluoro-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
CID 21099131
ethyl 2-[(5-chloro-1H-indole-2-carbonyl)-cyclopropylamino]acetate
CID 47794785

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-chloro-1-(chloromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetate?
The IUPAC name of ethyl 2-[6-chloro-1-(chloromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetate (CID 11953352) is ethyl 2-[6-chloro-1-(chloromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[6-chloro-1-(chloromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[6-chloro-1-(chloromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetate is CCOC(=O)CC1(CCl)OCCc2c1[nH]c1ccc(Cl)cc21.
What is the InChIKey of ethyl 2-[6-chloro-1-(chloromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetate?
The InChIKey is RJYOPSYFXRHNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO3/c1-2-21-14(20)8-16(9-17)15-11(5-6-22-16)12-7-10(18)3-4-13(12)19-15/h3-4,7,19H,2,5-6,8-9H2,1H3.
What are the key properties of ethyl 2-[6-chloro-1-(chloromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetate?
ethyl 2-[6-chloro-1-(chloromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetate has a molecular weight of 342.22 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-chloro-1-(chloromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetate is sourced from PubChem (CID 11953352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).