(5-chloro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate

C17H20ClNO3 — CID 91041383

IUPAC(5-chloro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate
SMILESCCCC1(OC(C)=O)OCCc2c1[nH]c1c(C)ccc(Cl)c21
InChIInChI=1S/C17H20ClNO3/c1-4-8-17(22-11(3)20)16-12(7-9-21-17)14-13(18)6-5-10(2)15(14)19-16/h5-6,19H,4,7-9H2,1-3H3
InChIKeyPTZSUTVAIYDEFD-UHFFFAOYSA-N
MW321.80 g/mol
LogP4.22
Rot. Bonds3

About (5-chloro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate

(5-chloro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate (PubChem CID 91041383) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is (5-chloro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate.

Molecular Properties

Compound Name(5-chloro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate
PubChem CID91041383
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Name(5-chloro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate
SMILESCCCC1(OC(C)=O)OCCc2c1[nH]c1c(C)ccc(Cl)c21
InChIInChI=1S/C17H20ClNO3/c1-4-8-17(22-11(3)20)16-12(7-9-21-17)14-13(18)6-5-10(2)15(14)19-16/h5-6,19H,4,7-9H2,1-3H3
InChIKeyPTZSUTVAIYDEFD-UHFFFAOYSA-N
XLogP4.22
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5,8-dibromo-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate
CID 91370834
(1-butyl-5-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate
CID 91106952
[1-butyl-8-methyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate
CID 91411087
[5,8-dichloro-1-(cyclopentylmethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate
CID 90798243
[8-fluoro-5-(4-methylphenyl)-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate
CID 91220763
5,8-dichloro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indole-1-carboxylic acid
CID 21099032
2-[(1R)-5,8-dichloro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
CID 5273770
2-[(1R)-1-butan-2-yl-5-chloro-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
CID 90965612
(5-bromo-1-butyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate
CID 90723696
2-[8-methyl-1-propyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
CID 21099109
(5,6,8-trichloro-1-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate
CID 90697309
2-[5,8-dichloro-1-(methoxymethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
CID 21099029

Frequently Asked Questions

What is the IUPAC name of (5-chloro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate?
The IUPAC name of (5-chloro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate (CID 91041383) is (5-chloro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate.
What is the SMILES notation for (5-chloro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate?
The canonical SMILES for (5-chloro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate is CCCC1(OC(C)=O)OCCc2c1[nH]c1c(C)ccc(Cl)c21.
What is the InChIKey of (5-chloro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate?
The InChIKey is PTZSUTVAIYDEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO3/c1-4-8-17(22-11(3)20)16-12(7-9-21-17)14-13(18)6-5-10(2)15(14)19-16/h5-6,19H,4,7-9H2,1-3H3.
What are the key properties of (5-chloro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate?
(5-chloro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate has a molecular weight of 321.80 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate is sourced from PubChem (CID 91041383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).